徳島大学 / 教育研究者総覧 --- 中馬寛

個人のホームページ

https://researchmap.jp/read0054360 (researchmap)

専門分野

○	新しい計算科学技術を用いた計算·理論創薬化学
○	知識Databaseによる医薬品の構造活性相関
○	創薬理論·計算化学を用いた食品化合物の探索研究
○	シミュレーション技術の革新と実用化基盤の構築

研究テーマ

○	GRIDテクノロジーを用いた創薬プラットフォームの構築 (JST-ACT) (Gridテクノロジー, 計算科学, 理論創薬化学)
○	医薬品安全性情報コミュニテイ構築にむけて (JST-RISTEX) (構造活性相関 (structureactivity relationship), 知識データベース)
○	ストレス制御をめざす栄養科学の拠点形成 (COE) (理論創薬化学, 計算化学)
○	フラグメント分子軌道法による生体分子計算システムの開発(JST-CREST)

著書・論文

著書:

1.	中馬寛 : 化学構造解析赤外・ラマンスペクトル測定法, 株式会社廣川書店, 東京, 2008年.
2.	Aiko Yamauchi and Hiroshi Chuman : Data mining approach on clinical/pharmaceutical information accumulatedin the drug safety information community, in "Complex Medical Engineering", Springer-Verlag, Tokyo, Jan. 2007.
3.	AHMAD AMMAR GHAIBEH, Mikio Sasaki, Doolin Eiko Nakata, Kumiko Sakamoto, Hiroshi Chuman and Aiko Yamauchi : Using computational intelligence methods in a web-based drug safety information community, in "Complex Medical Engineering", Springer-Verlag, Tokyo, Jan. 2007.
4.	Satoru GOTO, Mitsuhisa Sato, Umpei Nagashima, Hiroshi Chuman and et al : Chapter 12. Drug Discovery Using Grid Technology, Elsevier, 2006.
5.	Atsushi Ito, Keiichi Sudo, Satoru Kumazawa, Mami Kikuchi and Hiroshi Chuman : Three-Dimensional Modeling of Cytochrome P450 14alpha-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51 (Chapter 13), American Chemical Society, 2005.
6.	Hiroshi Chuman : Three-Dimensional Modeling of Cytochrome P450 14alpha-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51, American Chemical Society, Washington, D.C., Jan. 2004.
7.	中馬寛, 熊沢智, 菊地真美 : 『次世代の農薬開発-ニューナノテクノロジーによる探索と創製』第I編分子設計, ソフトサイエンス社, 2003年.
8.	中馬寛, 小田晃司 : 『化学フロンティア』第21章低分子·ペプチドからの創薬, 株式会社化学同人, 京都, 2002年12月.
9.	田中秀治, 中馬寛 : 薬学の分析化学, --- 4章4節沈殿滴定法(田中秀治，中馬寛)，4章5節キレート滴定法(中馬寛，田中秀治) ---, 株式会社廣川書店, 東京, 2001年2月.
10.	中馬寛 : 『創薬研究とコンピューター科学』, --- 第5章ボロノイ分割を利用した3DQSARとドラッグデザイン ---, 株式会社シーエムシー出版, 東京, 2000年3月.
11.	中馬寛, 伊藤篤志, 最勝寺俊英, 熊沢智 : 殺菌剤メトコナゾールの分子設計と3次元定量的構造活性相関解析(3D QSAR), 日本農薬学会, 1998年.
12.	中馬寛, 熊沢智, 伊藤篤志, 最勝寺俊英 : 農薬の分子設計, --- メトコナゾールとイプコナゾールの探索と開発において ---, 1998年.
13.	Hiroshi Chuman, A Ito, T Saijyoji and S Kumazawa : QSARs and Three-Dimensional Shape Studies of Fungicidal Azolylmethylcyclopentanos, 1995.
14.	Frank A. Momany and Hiroshi Chuman : Computational Directed Biorational Drug Design of Peptides, 1986.
15.	中馬寛, 朝永惇 : 高分子の生理活性, --- 生体との相互作用 ---, 1985年.
16.	中馬寛, 朝永惇 : Drug Designの新しい試み, 1982年.

学術論文(審査論文):

1.	M Motiur Rahman, Takatsugu Hirokawa, Daisuke Tsuji, Jun Tsukimoto, Seiji Hitaoka, Tatsusada Yoshida, Hiroshi Chuman and Kohji Itoh : Novel pH-dependent regulation of human cytosolic sialidase 2 (NEU2) activities by siastatin B and structural prediction of NEU2/siastatin B complex, Biochemistry and Biophysics Reports, Vol.4, 234-242, 2015. (徳島大学機関リポジトリ) ● Metadata: 115019 (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bbrep.2015.09.017 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-84945273500 (徳島大学機関リポジトリ: 115019, DOI: 10.1016/j.bbrep.2015.09.017, Elsevier: Scopus)
2.	Yunoshin Tamura, Hiroh Miyagawa, Tatsusada Yoshida and Hiroshi Chuman : Binding interaction of SGLT with sugar and thiosugar by the molecular dynamics simulation, Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol.1848, No.11, 2799-2804, 2015. (要約) The human sodium-glucose co-transporter 2 (hSGLT2) is a transporter responsible for reabsorption of glucose in the proximal convoluted tubule of the kidney. hSGLT2 inhibitors, including luseogliflozin, have been developed as drugs for type 2 diabetes mellitus. Only luseogliflozin contains a thiosugar ring in its chemical structure, while other hSGLT2 inhibitors contain glucose rings. Consequently, we focused on the binding interactions of hSGLT2 with sugars and thiosugars. We first revealed that the binding affinities of thiosugars are stronger than those of sugars through molecular dynamics simulations of Vibrio parahaemolyticus, sodium-galactose co-transporter, and human hSGLT2. We then demonstrated that Na(+) dissociates from the protein to the cytoplasmic solution more slowly in the thiosugar system than in the sugar system. These differences between sugars and thiosugars are discussed on the basis of the different binding modes due to the atom at the 5-position of the sugar and thiosugar rings. Finally, as a result of Na(+) dissociation, we suggest that the dissociation of thiosugars is slower than that of sugars. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bbamem.2015.08.001 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 26260238 ● Summary page in Scopus @ Elsevier: 2-s2.0-84941332884 (DOI: 10.1016/j.bbamem.2015.08.001, PubMed: 26260238, Elsevier: Scopus)
3.	Tatsusada Yoshida, Takahisa Hayashi, Akira Mashima and Hiroshi Chuman : A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error, Bioorganic & Medicinal Chemistry Letters, Vol.25, No.19, 4179-4184, 2015. (要約) One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy Ebind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce Ebind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking Ebind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting Ebind between a ligand and a protein, albeit it is a simple correction procedure. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmcl.2015.08.008 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 26292629 ● Summary page in Scopus @ Elsevier: 2-s2.0-84945481234 (DOI: 10.1016/j.bmcl.2015.08.008, PubMed: 26292629, Elsevier: Scopus)
4.	Katsunori Sasahara, Akira Mashima, Tatsusada Yoshida and Hiroshi Chuman : Molecular dynamics and density functional studies on the metabolic selectivity of antipsychotic thioridazine by cytochrome P450 2D6: Connection with crystallographic and metabolic results, Bioorganic & Medicinal Chemistry, Vol.23, No.17, 5459-5465, 2015. (要約) CYP2D6, a cytochrome P450 isoform, significantly contributes to the metabolism of many clinically important drugs. Thioridazine (THD) is one of the phenothiazine-type antipsychotics, which exhibit dopamine D2 antagonistic activity. THD shows characteristic metabolic profiles compared to other phenothiazine-type antipsychotics such as chlorpromazine. The sulfur atom attached to the phenothiazine ring is preferentially oxidized mainly by CYP2D6, that is, the 2-sulfoxide is a major metabolite, and interestingly this metabolite shows more potent activity against dopamine D2 receptors than THD. On the other hand, the formation of this metabolite causes many serious problems for its clinical use. Wójcikowski et al. (Drug Metab. Dispos. 2006, 34, 471) reported a kinetic study of THD formed by CYP2D6. Recently, Wang et al. (J. Biol. Chem. 2012, 287, 10834 and J. Biol. Chem. 2015, 290, 5092) revealed the crystallographic structure of THD with CYP2D6. In the current study, the binding and reaction mechanisms at the atomic and electronic levels were computationally examined based on the assumption as to whether or not the different crystallographic binding poses correspond to the different metabolites. The binding and oxidative reaction steps in the whole metabolic process were investigated using molecular dynamics and density functional theory calculations, respectively. The current study demonstrated the essential importance of the orientation of the substrate in the reaction center of CYP2D6 for the metabolic reaction. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmc.2015.07.043 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 26264841 ● Search Scopus @ Elsevier (PMID): 26264841 ● Search Scopus @ Elsevier (DOI): 10.1016/j.bmc.2015.07.043 (DOI: 10.1016/j.bmc.2015.07.043, PubMed: 26264841)
5.	Seiji Hitaoka, Hiroshi Chuman and kazunari Yoshizawa : A QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogs Based on Molecular Orbital Calculations, Organic & Biomolecular Chemistry, Vol.13, No.3, 793-806, 2015. (要約) A binding mechanism between human matrix metalloproteinase-12 (MMP-12) and eight arylsulfone analogs having two types of carboxylic and hydroxamic acids as the most representative zinc binding group is investigated using a quantitative structure-activity relationship (QSAR) analysis based on a linear expression by representative energy terms (LERE). The LERE-QSAR analysis quantitatively reveals that the variation in the observed (experimental) inhibitory potency among the arylsulfone analogs is decisively governed by those in the intrinsic binding and dispersion interaction energies. The results show that the LERE-QSAR analysis not only can excellently reproduce the observed overall free-energy change but also can determine the contributions of representative free-energy changes. An inter-fragment interaction energy difference (IFIED) analysis based on the fragment molecular orbital (FMO) method (FMO-IFIED) leads to the identification of key residues governing the variation in the inhibitory potency as well as to the understanding of the difference between the interactions of the carboxylic and hydroxamic acid zinc binding groups. The current results that have led to the optimization of the inhibitory potency of arylsulfone analogs toward MMP-12 to be used in the treatment of chronic obstructive pulmonary disease may be useful for the development of a new potent MMP-12 inhibitor. (キーワード) Binding Sites / Carboxylic Acids / Humans / Hydroxamic Acids / Matrix Metalloproteinase 12 / Matrix Metalloproteinase Inhibitors / Molecular Docking Simulation / Protein Binding / Quantitative Structure-Activity Relationship / Quantum Theory / Solutions / Sulfones / Thermodynamics / Zinc (出版サイトへのリンク) ● Publication site (DOI): 10.1039/c4ob01843e (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 25406681 ● Summary page in Scopus @ Elsevier: 2-s2.0-84920100728 (DOI: 10.1039/c4ob01843e, PubMed: 25406681, Elsevier: Scopus)
6.	Tatsusada Yoshida, Hayashi Takahisa, Mashima Akira, Sasahara Katsunori and Hiroshi Chuman : A simple and efficient dispersion correction to the Hartree-Fock theory (3): A comprehensive performance comparison of HF-DtqwithMP2 and DFT-Ds, Bioorganic & Medicinal Chemistry Letters, Vol.26, No.2, 589-593, 2015. (要約) Accurate prediction of the intermolecular interaction energy (ΔEbind) has been a challenging and serious problem. Current in silico drug screening demands efficient and accurate evaluation of ΔEbind for ligands and their target proteins. It is desirable that ΔEbind including the dispersion interaction energy (Edisp) is calculated using a post-Hartree-Fock (HF) theory, such as the high-order coupled-cluster one, with a larger basis set. However, it remains computationally too expensive to apply such a one to large molecular systems. As another problem, it is necessary to consider the contribution of the basis set superposition error (BSSE) in calculation of ΔEbind. In Bioorg. Med. Chem. Lett. 2014 and 2015, we proposed simple and efficient corrections of dispersion and BSSE for the HF theory, which is not able to express the dispersion interaction energy correctly. The current Letter, as the final one in the series, aims to verify the HF theory enhanced by the dispersion correction (HF-Dtq) in the light of reproducibility of 'accurate' intermolecular ligand-protein interaction energy values, with comprehensive comparison with the MP2 and recently proposed various DFT-D theories. Taking ΔEbind calculated with the coupled-cluster theory coupled with a complete basis set as a reference, ΔEbind of over a hundred small sized noncovalent complexes as well as real ligand-protein complexes models was systematically examined in terms of accuracy and computational cost. The comprehensive comparison in the current work showed that HF-Dtq is a practical and reliable approach for in silico drug screening and quantitative structure-activity relationships. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmcl.2015.11.061 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 26646216 ● Search Scopus @ Elsevier (PMID): 26646216 ● Search Scopus @ Elsevier (DOI): 10.1016/j.bmcl.2015.11.061 (DOI: 10.1016/j.bmcl.2015.11.061, PubMed: 26646216)
7.	Akira Mashima, Masahiro Kurahashi, Katsunori Sasahara, Tatsusada Yoshida and Hiroshi Chuman : Connecting Classical QSAR and LERE Analyses Using Modern Molecular Calculations, LERE-QSAR (VI): Hydrolysis of Substituted Hippuric Acid Phenyl Esters by Trypsin, Molecular Informatics, Vol.33, 802-814, 2014. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/minf.201400099 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-84915788957 (DOI: 10.1002/minf.201400099, Elsevier: Scopus)
8.	Tatsusada Yoshida, Akira Mashima, Katsunori Sasahara and Hiroshi Chuman : A simple and efficient dispersion correction to the HartreeFock theory, Bioorganic & Medicinal Chemistry Letters, Vol.24, No.4, 1037-1042, 2014. (要約) One of the most challenging problems in computational chemistry and in drug discovery is the accurate prediction of the binding energy between a ligand and a protein receptor. It is well known that the binding energy calculated with the Hartree-Fock molecular orbital theory (HF) lacks the dispersion interaction energy that significantly affects the accuracy of the total binding energy of a large molecular system. We propose a simple and efficient dispersion energy correction to the HF theory (HF-Dtq). The performance of HF-Dtq was compared with those of several recently proposed dispersion corrected density functional theory methods (DFT-Ds) as to the binding energies of 68 small non-covalent complexes. The overall performance of HF-Dtq was found to be nearly equivalent to that of more sophisticated B3LYP-D3. HF-Dtq will thus be a useful and powerful method for accurately predicting the binding energy between a ligand and a protein, albeit it is a simple correction procedure based on HF. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmcl.2014.01.020 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 24484898 ● Summary page in Scopus @ Elsevier: 2-s2.0-84893780961 (DOI: 10.1016/j.bmcl.2014.01.020, PubMed: 24484898, Elsevier: Scopus)
9.	Kunihiro Kitamura, Yunoshin Tamura, Tomokazu Ueki, Koji Ogata, Shigeho Noda, Ryutaro Himeno and Hiroshi Chuman : Binding Free-Energy Calculation is a Powerful Tool for Drug Optimization - Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3, Journal of Chemical Information and Modeling, Vol.54, No.6, 1653-1660, 2014. (要約) Present computational lead (drug)-optimization is lacking in thermodynamic tactics. To examine whether calculation of binding free-energy change (ΔG) is effective for the lead-optimization process, binding ΔGs of 7-azaindole derivatives to the ATP binding site of glycogen synthase kinase-3β (GSK-3β) were calculated. The result was a significant correlation coefficient of r = 0.895 between calculated and observed ΔGs. This indicates that calculated ΔG reflects the inhibitory activities of 7-azaindole derivatives. In addition to quantitative estimation of activity, ΔG calculation characterizes the thermodynamic behavior of 7-azaindole derivatives, providing also useful information for inhibitor optimization on affinity to water molecules. (キーワード) Binding Sites / Databases, Protein / Drug Discovery / Glycogen Synthase Kinase 3 / Indoles / Molecular Docking Simulation / Protein Binding / Protein Kinase Inhibitors / Thermodynamics (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci400719v (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 24884406 ● Summary page in Scopus @ Elsevier: 2-s2.0-84903309654 (DOI: 10.1021/ci400719v, PubMed: 24884406, Elsevier: Scopus)
10.	Seiji Hitaoka and Hiroshi Chuman : Revisiting the Hansch-Fujita Approach and Development of a Fundamental QSAR, Journal of Pesticide Science, Vol.38, No.2, 60-67, 2013. (出版サイトへのリンク) ● Publication site (DOI): 10.1584/jpestics.D12-082 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-84878415256 (DOI: 10.1584/jpestics.D12-082, Elsevier: Scopus)
11.	Seiji Hitaoka, Yuto Shibata, Hiroshi Matoba, Akihiro Kawano, Masataka Harada, Rahman Motiur M, Daisuke Tsuji, Takatsugu Hirokawa, Kouji Itou, Tatsusada Yoshida and Hiroshi Chuman : Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis, Chem-Bio Informatics Journal, Vol.13, 30-40, 2013. (要約) Four human neuraminidases (hNEUs1-4) have been identified. Among them, hNEU1 has been studied extensively as a target for sialidosis. It has been desired to understand the biological functions of hNEU1 at the molecular and atomic levels. The three-dimensional structure of hNEU1 is not known at present. In the present work, we constructed a three-dimensional structure of hNEU1 by homology modeling, and then performed correlation analyses between observed and calculated free-energy changes (quantitative structure-activity relationship (QSAR) analyses), coupled with LERE (linear expression by representative energy terms) procedure using the modeled three-dimensional structure in order to confirm the validity of the modeled structure. The atomic coordinates of all atoms in the verified model of hNEU1 are available. The proposed structure of hNEU1 will be useful and helpful for further studies concerning the biological and chemical functions of hNEU1. The present article is one of continuous works derived from the one that won the CBI Award for the best presentation in the CBI/JSBi 2011 Joint Conference (presented by Seiji Hitaoka). (キーワード) 抗インフルエンザ剤 / ホモロジーモデリング / ヒト・ノイラミニダーゼ-1 / 代表エネルギー項による自由エネルギーの線形表現 / 定量的構造活性相関 / シアル酸アナログ (出版サイトへのリンク) ● Publication site (DOI): 10.1273/cbij.13.30 (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1390001205102817664 ● Search Scopus @ Elsevier (DOI): 10.1273/cbij.13.30 (DOI: 10.1273/cbij.13.30, CiNii: 1390001205102817664)
12.	Tatsusada Yoshida, Seiji Hitaoka, Akira Mashima, Takuya Sugimoto, Hiroshi Matoba and Hiroshi Chuman : Combined QM/MM (ONIOM) and QSAR Approach to the Study of Complex Formation of Matrix Metalloproteinase-9 with a Series of Biphenylsulfonamides - LERE-QSAR Analysis (V), The Journal of Physical Chemistry B, Vol.116, No.34, 10283-10289, 2012. (要約) We previously proposed a novel QSAR (quantitative structure-activity relationship) procedure called LERE (linear expression by representative energy terms)-QSAR involving molecular calculations such as an ab initio fragment molecular orbital ones. In the present work, we applied LERE-QSAR to complex formation of matrix metalloproteinase-9 (MMP-9) with a series of substituted biphenylsulfonamides. The results shows that the overall free-energy change accompanying complex formation is due to predominantly the contribution from the electrostatic interaction with the zinc atom in the active site of MMP-9. Carbonic anhydrase (CA) belongs to the zinc-containing protease family. In contrast to the current case of MMP-9, the overall free-energy change during complex formation of CA with a series of benzenesulfonamides is due to the contributions from the solvation and dissociation free-energy changes, as previously reported. Comparison of the two sets of results indicates quantitative differences in the relative contributions of free-energy components to the overall free-energy change between the two data sets, corresponding with those in the respective classical QSAR equations. The LERE-QSAR procedure was demonstrated to quantitatively reveal differences in the binding mechanisms between the two cases involving similar but different zinc-containing proteins at the electronic and atomic levels. (出版サイトへのリンク) ● Publication site (DOI): 10.1021/jp305476x (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 22845734 ● Search Scopus @ Elsevier (PMID): 22845734 ● Search Scopus @ Elsevier (DOI): 10.1021/jp305476x (DOI: 10.1021/jp305476x, PubMed: 22845734)
13.	Tatsusada Yoshida, Miho Shimizu, Masataka Harada, Seiji Hitaoka and Hiroshi Chuman : Reassessment of Hammett sigma as an effective parameter representing intermolecular interaction energy - links between traditional and modern QSAR approaches, Bioorganic & Medicinal Chemistry Letters, Vol.22, 124-128, 2012. (要約) The Hammett constant has for a long time been known to be one of most important linear free-energy related parameters that correlate with biological activity. It is a conventionally used electronic parameter in studies of enzymatic quantitative structure-activity relationships (QSAR). However, it is not necessarily obvious why represents variations in the free-energy change associated with the complex formation between a congeneric series of ligands with their target protein. So far, several powerful molecular calculations, such as the ab initio fragment molecular orbital (FMO) one, that are directly applicable to ligand-protein complexes have emerged. In this study, we comprehensively reevaluate experimentally derived parameter confirming it represents intermolecular interaction energy terms, by applying molecular orbital (MO) calculations to a simple ligand-protein complex model. The current results provide a rational and quantitative basis for bridging the gap between the traditional QSAR approach and 'the modern QSAR one', which involves the molecular calculations to evaluate the overall free-energy change for complex formation. (キーワード) Acetophenones / Algorithms / Biophysics / Chemistry / Ligands / Models, Chemical / Molecular Conformation / Protein Binding / Proteins / Quantitative Structure-Activity Relationship / Static Electricity / Thermodynamics (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmcl.2011.11.047 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 22172696 ● Search Scopus @ Elsevier (PMID): 22172696 ● Search Scopus @ Elsevier (DOI): 10.1016/j.bmcl.2011.11.047 (DOI: 10.1016/j.bmcl.2011.11.047, PubMed: 22172696)
14.	Seiji Hitaoka, Hiroshi Matoba, Masataka Harada, Tatsusada Yoshida, Takatsugu Hirokawa, Kouji Itou and Hiroshi Chuman : Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Antiinfluenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures - LERE-QSAR Analysis (IV), Journal of Chemical Information and Modeling, Vol.51, No.10, 2706-2716, 2011. (要約) We carried out full ab initio fragment molecular orbital (FMO) calculations for complexes comprising human neuraminidase-2 (hNEU2) and sialic acid analogues including anti-influenza drugs zanamivir (Relenza) and oseltamivir (Tamiflu) in order to examine the variation in the observed inhibitory activity toward hNEU2 at the atomic and electronic levels. We recently proposed the LERE (linear expression by representative energy terms)-QSAR (quantitative structure-activity relationship) procedure. LERE-QSAR analysis quantitatively revealed that the complex formation is driven by hydrogen-bonding and electrostatic interaction of hNEU2 with sialic acid analogues. The most potent inhibitory activity, that of zanamivir, is attributable to the strong electrostatic interaction of a positively charged guanidino group in zanamivir with negatively charged amino acid residues in hNEU2. After we confirmed that the variation in the observed inhibitory activity among sialic acid analogues is excellently reproducible with the LERE-QSAR equation, we examined the reason for the remarkable difference between the inhibitory potencies of oseltamivir as to hNEU2 and influenza A virus neuraminidase-1 (N1-NA). Several amino acid residues in close contact with a positively charged amino group in oseltamivir are different between hNEU2 and N1-NA. FMO-IFIE (interfragment interaction energy) analysis showed that the difference in amino acid residues causes a remarkably large difference between the overall interaction energies of oseltamivir with hNEU2 and N1-NA. The current results will be useful for the development of new anti-influenza drugs with high selectivity and without the risk of adverse side effects. (キーワード) Antiviral Agents / Electrons / Humans / Influenza A virus / 分子動力学シミュレーション (molecular dynamics simulation) / N-Acetylneuraminic Acid / Neuraminidase / Protein Binding / Protein Conformation / Quantitative Structure-Activity Relationship / 量子論 (quantum theory) / Static Electricity / 熱力学 (thermodynamics) / Zanamivir (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci2002395 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 21870866 ● Summary page in Scopus @ Elsevier: 2-s2.0-80054930148 (DOI: 10.1021/ci2002395, PubMed: 21870866, Elsevier: Scopus)
15.	Tatsusada Yoshida, Koji Hirozumi, Masataka Harada, Seiji Hitaoka and Hiroshi Chuman : Density Functional Theory Study of Hydrogen Atom Abstraction form a Series of para-Substituted Phenols: Why is the Hammett sigma p+ Constant Able to Represent Radical Reaction Rates?, The Journal of Organic Chemistry, Vol.76, No.11, 4564-4570, 2011. (要約) The rate of hydrogen atom abstraction from phenolic compounds by a radical is known to be often linear with the Hammett substitution constant (+), defined using the S(N)1 solvolysis rates of substituted cumyl chlorides. Nevertheless, a physicochemical reason for the above "empirical fact" has not been fully revealed. The transition states of complexes between the 2,2-diphenyl-1-picrylhydrazyl radical (dpph·) and a series of para-substituted phenols were determined by DFT (Density Functional Theory) calculations, and then the activation energy as well as the homolytic bond dissociation energy of the O-H bond and charge distribution in the transition state were calculated. The heterolytic bond dissociation energy of the C-Cl bond and charge distribution in the corresponding para-substituted cumyl chlorides were calculated in parallel. Excellent correlations among (+), charge distribution, and activation and bond dissociation energies revealed quantitatively that there is a strong similarity between the two reactions, showing that the electron-deficiency of the -electron system conjugated with a substituent plays a crucial role in determining rates of the two reactions. The results provide a new insight into and physicochemical understanding of (+) in the hydrogen abstraction from substituted phenols by a radical. (出版サイトへのリンク) ● Publication site (DOI): 10.1021/jo200450p (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 21500806 ● Search Scopus @ Elsevier (PMID): 21500806 ● Search Scopus @ Elsevier (DOI): 10.1021/jo200450p (DOI: 10.1021/jo200450p, PubMed: 21500806)
16.	Yohei Munei, Kazunori Shimamoto, Masataka Harada, Tatsusada Yoshida and Hiroshi Chuman : Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab Initio MO calculations on their complex structures (II), Bioorganic & Medicinal Chemistry Letters, Vol.21, No.1, 141-144, 2011. (要約) We proposed a novel QSAR (quantitative structure-activity relationship) procedure called LERE (linear expression by representative energy terms)-QSAR involving molecular calculations such as ab initio fragment molecular orbital and generalized Born/surface area ones. We applied LERE-QSAR to two datasets for the free-energy changes during complex formation between carbonic anhydrase and a series of substituted benzenesulfonamides. The first compound set (Set I) and the second one (Set II) include relatively small substituents and alkyl chains of different lengths in the benzene ring, respectively. Variation of the inhibitory activity in Set I is expressed as the combination of Hammett and the hydrophobic substituent constant in classical QSAR, and variation in Set II only by . LERE-QSAR analyses clearly revealed that effects of and on the activity variations in Sets I and II are consistently explainable with the energy terms in the LERE formulation, and provide more detailed and direct information as to the binding mechanism. The proposed procedure was demonstrated to provide a quantitative basis for understanding ligand-protein interactions at the electronic and atomic levels. (キーワード) Carbonic Anhydrases / Protein Binding / Quantitative Structure-Activity Relationship / Sulfonamides / 熱力学 (thermodynamics) (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmcl.2010.11.050 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 21130650 ● Summary page in Scopus @ Elsevier: 2-s2.0-78650511670 (DOI: 10.1016/j.bmcl.2010.11.050, PubMed: 21130650, Elsevier: Scopus)
17.	Seiji Hitaoka, Masataka Harada, Tatsusada Yoshida and Hiroshi Chuman : Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures, Journal of Chemical Information and Modeling, Vol.50, No.10, 1796-1805, 2010. (要約) We carried out full ab initio molecular orbital calculations on complexes between neuraminidase-1 (N1-NA) in the influenza A virus and a series of eight sialic acid analogues including oseltamivir (Tamiflu) in order to quantitatively examine the binding mechanism and variation in the inhibitory potency at the atomic and electronic levels. FMO-MP2-IFIE (interfragment interaction energy at the MP2 level of ab initio fragment molecular orbital calculations) analyses quantitatively revealed (1) that the complex formation is driven by strong electrostatic interactions of charged functional groups in the analogues with ionized amino acid residues and water molecules in the active site of N1-NA, and (2) that the variation in the inhibitory potency among the eight analogues is determined by the dispersion and/or hydrophobic interaction energies of the 3-pentyl ether and charged amino moieties in oseltamivir with certain residues and water molecules in the active site of N1-NA. The current results will be useful for the development of new antiinfluenza drugs with high potency against various subtypes of wild-type and drug-resistant NAs. (キーワード) Animals / Antiviral Agents / Binding Sites / Humans / Influenza A virus / Models, Molecular / N-Acetylneuraminic Acid / Neuraminidase / Orthomyxoviridae Infections / Oseltamivir / Protein Binding (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci100225b (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 20863103 ● Search Scopus @ Elsevier (PMID): 20863103 ● Search Scopus @ Elsevier (DOI): 10.1021/ci100225b (DOI: 10.1021/ci100225b, PubMed: 20863103)
18.	Tatsusada Yoshida, Yohei Munei, Seiji Hitaoka and Hiroshi Chuman : Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures, Journal of Chemical Information and Modeling, Vol.50, No.5, 850-860, 2010. (要約) Quantitative structure-activity relationship analyses on the free energy change during complex formation between substituted benzenesulfonamides (BSAs) and bovine carbonic anhydrase II (bCA II) were performed using generilized Born/surface area (GB/SA) and ab initio fragment molecular orbital (FMO) calculations for the whole complex structures. The result shows that the overall free energy change is governed by the contribution from solvation and dissociation free energy changes accompanying by complex formation. The FMO-IFIE (interfragment interaction energy) analysis quantitatively revealed that the intrinsic interaction energy of bCA II with BSAs is mostly from interactions with amino acid residues in the active site of bCA II. The "Zn block" (Zn(2+) and three histidine residues coordinated to Zn(2+)) in the active site shows the lowest interaction energy and the greatest variance of interaction energy with BSAs through their coordination interaction. The proposed procedure was demonstrated to provide a quantitative basis for understanding a ligand-protein interaction at electronic and atomic levels. (キーワード) Animals / Binding Sites / Carbonic Anhydrase Inhibitors / Carbonic Anhydrases / Cattle / X線結晶学 (X-ray crystallography) / Ligands / 分子動力学シミュレーション (molecular dynamics simulation) / Protein Binding / Quantitative Structure-Activity Relationship / Sulfonamides / 熱力学 (thermodynamics) (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci100068w (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 20415451 ● Summary page in Scopus @ Elsevier: 2-s2.0-77952772108 (DOI: 10.1021/ci100068w, PubMed: 20415451, Elsevier: Scopus)
19.	Seiichiro Ten-no, Jaewoon Jung, Hiroshi Chuman and Yukio Kawashima : Assessment of Free Energy Expression in RISM Integral Equation Theory: Theoretical Prediction of Partition Coefficients Revisited., Molecular Physics, Vol.108, 327-332, 2010. (出版サイトへのリンク) ● Publication site (DOI): 10.1080/00268970903451848 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-77951142118 (DOI: 10.1080/00268970903451848, Elsevier: Scopus)
20.	Tatsusada Yoshida, Y Kadota, S Hitaoka, E Kori, Yuta Horikawa, M Taguchi, Daisuke Tsuji, Mitsuyoshi Hirokawa, Hiroshi Chuman and Kouji Itou : Expression and molecular dynamics studies on effect of amino acid substitutions at Arg344 in human cathepsin A on the protein local conformation., Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, Vol.1794, No.11, 1693-1699, 2009. (要約) Human lysosomal protective protein/cathepsin A (CathA) is a multifunctional protein that exhibits not only protective functions as to lysosomal glycosidases, i.e., neuraminidase 1 (NEU1) and beta-galactosidase (GLB), but also its own serine carboxypeptidase activity, and exhibits conserved structural similarity to yeast and wheat homologs (CPY and CPW). Our previous study revealed that the R344 (Arg344) residue in CathA could contribute to the binding and recognition of the serine peptidase inhibitor chymostatin. We examined here the effects of substitution of R344 with other amino acids, including A, D, E, G, I, K, M, N, P, Q, S, and V, denoted as R344X, including the wild-type CathA, on expression of CathA activity and intracellular processing. Among the mutant gene products, the 54-kDa precursor/zymogen with the R344D substitution was not processed to the 32/20-kDa mature form with CathA activity in a fibroblastic cell line derived from a galactosialidosis patient. Molecular dynamics (MD) simulations on the total twelve R344X mutants and the wild-type revealed that only R344D takes on a significantly different conformation of S293-D295 in the excision peptide (M285-R298) compared to the other R344X mutants; the side chains of S293 and D295 in R344D are exposed on the molecular surface, although those in the other twelve R344X mutants are buried inside the protein. The results of the current work strongly suggest that the distinct conformational change of the S293-D295 region in the R344D protein causes the processing defect of the 54-kDa precursor of the R344D mutant gene product in cultured cells. (キーワード) Amino Acid Substitution / Cathepsin A / Humans / Models, Molecular / Molecular Dynamics Simulation / Mucolipidoses / Protein Conformation / Water (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bbapap.2009.08.004 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 19679197 ● Search Scopus @ Elsevier (PMID): 19679197 ● Search Scopus @ Elsevier (DOI): 10.1016/j.bbapap.2009.08.004 (DOI: 10.1016/j.bbapap.2009.08.004, PubMed: 19679197)
21.	Tatsusada Yoshida, Fujita Toshio and Hiroshi Chuman : Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations, Current Computer-Aided Drug Design, Vol.5, No.1, 38-55, 2009. (出版サイトへのリンク) ● Publication site (DOI): 10.2174/157340909787580845 (文献検索サイトへのリンク) ● Search Scopus @ Elsevier (DOI): 10.2174/157340909787580845 (DOI: 10.2174/157340909787580845)
22.	Daisuke Itokawa, Aiko Yamauchi and Hiroshi Chuman : Quantitative Structure-Activity Relationship for Inhibition of CYP2B6 and CYP3A4 by Azole Compounds - Comparison with Their Binding Affinity, QSAR & Combinatorial Science, Vol.28, No.6-7, 629-639, 2009. (キーワード) Azole / Bilinear model using log P / Binding affinity / Cytochrome P450 / Inhibitory activity / CYTOCHROMES P450 / 乳癌 (breast cancer) / 代謝 (metabolism) / ENZYMES (出版サイトへのリンク) ● Publication site (DOI): 10.1002/qsar.200730115 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-67949094415 (DOI: 10.1002/qsar.200730115, Elsevier: Scopus)
23.	Yuko Shiba, Takashi Kinoshita, Hiroshi Chuman, Yutaka Taketani, Eiji Takeda, Yoji Kato, Michitaka Naito, Kyuichi Kawabata, Akari Ishisaka, Junji Terao and Yoshichika Kawai : Flavonoids as Substrates and Inhibitors of Myeloperoxidase : Molecular Actions of Aglycone and Metabolites, Chemical Research in Toxicology, Vol.21, No.8, 1600-1609, 2008. (要約) Myeloperoxidase (MPO), secreted by activated neutrophils and macrophages at the site of inflammation, may be implicated in the oxidation of protein/lipoprotein during the development of cardiovascular diseases. Flavonoids have been suggested to act as antioxidative and anti-inflammatory agents in vivo; however, their molecular actions have not yet been fully understood. In this study, we examined the molecular basis of the inhibitory effects of dietary flavonoids, such as quercetin, and their metabolites on the catalytic reaction of MPO using a combination of biological assays and theoretical calculation studies. Immunohistochemical staining showed that a quercetin metabolite was colocalized with macrophages, MPO, and dityrosine, an MPO-derived oxidation product of tyrosine, in human atherosclerotic aorta. Quercetin and the plasma metabolites inhibited the formation of dityrosine catalyzed by the MPO enzyme and HL-60 cells in a dose-dependent manner. Spectrometric analysis indicated that quercetin might act as a cosubstrate of MPO resulting in the formation of the oxidized quercetin. Quantitative structure-activity relationship studies showed that the inhibitory actions of flavonoids strongly depended not only on radical scavenging activity but also on hydrophobicity (log P). The requirement of a set of hydroxyl groups at the 3, 5, and 4'-positions and C2-C3 double bond was suggested for the inhibitory effect. The binding of quercetin and the metabolites to a hydrophobic region at the entrance to the distal heme pocket of MPO was also proposed by a computer docking simulation. The current study provides the structure-activity relationships for flavonoids as the anti-inflammatory dietary constituents targeting the MPO-derived oxidative reactions in vivo. (キーワード) Administration, Oral / Animals / Antioxidants / Aorta / 動脈硬化 (atherosclerosis) / Computer Simulation / Dose-Response Relationship, Drug / Enzyme Inhibitors / Free Radical Scavengers / HL-60 Cells / Humans / Macrophages / Peroxidase / Quantitative Structure-Activity Relationship / Quercetin / Rats / Rats, Inbred Strains / Tyrosine (出版サイトへのリンク) ● Publication site (DOI): 10.1021/tx8000835 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 18620432 ● Search Scopus @ Elsevier (PMID): 18620432 ● Search Scopus @ Elsevier (DOI): 10.1021/tx8000835 (DOI: 10.1021/tx8000835, PubMed: 18620432)
24.	Noriaki Okazaki, Ryoji Asano, Takashi Kinoshita and Hiroshi Chuman : Simple computational models of type I / type II cells in Fas signaling-induced apoptosis, Journal of Theoretical Biology, Vol.250, No.4, 621-633, 2008. (要約) Distinct apoptotic response of the type I/type II cells against Fas-ligand stimulation is considered to arise from the difference in dominant signaling pathways involved. In the type I cells, apoptotic signaling predominantly takes place via the direct activation of caspase-3 by activated caspase-8 (D channel) while mitochondrial pathway (M channel) plays a major role in the type II cells. To elucidate the selection mechanism of dominant pathway, we carried out systematic model analysis of the Fas signaling-induced apoptosis network. An increase in the expression level of caspase-8 induced a switch of dominant pathway from M- to D-channel (M-D transition), showing a phenotypic change from type II to type I cells. With the aid of sensitivity analysis and kinetic considerations, we succeeded in constructing a minimal network model relevant for the M-D transition, which revealed that mechanistic origin of the transition lies in the competition between the activated forms of caspase-8 and caspase-9 for their common substrate caspase-3. The pathway dominance was found to be primarily controlled by the balance between the activation rate of caspase-8 and the initial level of caspase-9. In the full network model, we showed that differential formation ability of the death-inducing signaling complex (DISC) can also induce M-D transition, in accordance with the experimental observations. (キーワード) アポトーシス (apoptosis) / Caspase 8 / Caspase 9 / Computational Biology / Enzyme Activation / Fas Ligand Protein / Humans / Models, Biological / シグナル伝達 (signal transduction) (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.jtbi.2007.10.030 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 18067927 ● Summary page in Scopus @ Elsevier: 2-s2.0-38649107032 (DOI: 10.1016/j.jtbi.2007.10.030, PubMed: 18067927, Elsevier: Scopus)
25.	Tatsusada Yoshida, Yamagishi Kenji and Hiroshi Chuman : QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 PR, QSAR & Combinatorial Science, Vol.27, No.6, 694-703, 2008. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/qsar.200730108 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-54949153723 (DOI: 10.1002/qsar.200730108, Elsevier: Scopus)
26.	Hiroshi Chuman : Toward basic understanding of the partition coefficient log P and its application in QSAR, SAR and QSAR in Environmental Research, Vol.19, No.1-2, 71-79, 2008. (出版サイトへのリンク) ● Publication site (DOI): 10.1080/10629360701844050 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 18311635 ● Summary page in Scopus @ Elsevier: 2-s2.0-40249103185 (DOI: 10.1080/10629360701844050, PubMed: 18311635, Elsevier: Scopus)
27.	Masahito Ochiai, Kaneaki Takao, Norihiro Tada, Kazunori Miyamoto, Hiroshi Chuman, Shiro Motoo, Satoko Hayashi and Waro Nakanishi : A New Type of Imido Group Donor: Synthesis and Characterization of Sulfonylimino-λ³-bromane that Acts as a Nitrenoid in the Aziridination of Olefins at Room Temperature under Metal-Free Conditions, Journal of the American Chemical Society, Vol.129, No.43, 12938-12939, 2007. (キーワード) Alkenes / Aziridines / Bromine Compounds / Imides / Metals / Models, Molecular / 分子構造 (molecular structure) / Nitrogen Compounds / Sulfur Compounds / 温度 (temperature) (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ja075811i (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 17915875 ● Summary page in Scopus @ Elsevier: 2-s2.0-35848956561 (DOI: 10.1021/ja075811i, PubMed: 17915875, Elsevier: Scopus)
28.	山内あい子, 坂本久美子, 中田栄子, 佐々木幹夫, 谷真琴, 中馬寛 : 医薬品安全性情報コミュニティ·データベースシステム:妊娠と薬に関する安全性情報の共有に向けて, 情報管理, Vol.50, No.3, 135-143, 2007年.
29.	Kumiko Sakamoto, Aiko Yamauchi, Mikio Sasaki and Hiroshi Chuman : A structural similarity evaluation by SimScore in a teratogenicity information sharing system, Journal of Computer Chemistry, Japan, Vol.6, No.2, 117-122, 2007. (要約) Many efforts have been devoted to the development of computer-aided prediction of drug toxicity over the decades, but at present, systems and programs available for predicting teratogenicity from chemical structures do not always give satisfactory answers yet, mainly because of the complex and unknown mechanism of reproductive and developmental toxicity. We developed a novel algorithm and implemented in the program "SimScore" to evaluate quantitatively the structural similarity score of a target compound with the teratogenic drugs which are defined as serious human teratogens by the United States Food and Drug Administration. In SimScore, a molecular structure is divided into its skeletal and substituent parts in order to perform similarity comparison for these parts independently. This idea is based on that compounds with the same or similar skeleton show a similar biological activity, but their activity strengths depend on the variation of substituents. We demonstrated the usefulness of SimScore by applying it to an example.SimScore will be used in our web-based information system about teratogenicity to predict the potential risk of query compounds. (キーワード) SimScore / Structural similarity matching / Teratogenic toxicity prediction / Teratogenicity information sharing system / Molecular structural information (出版サイトへのリンク) ● Publication site (DOI): 10.2477/jccj.6.117 (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1390001205178426880 ● Search Scopus @ Elsevier (DOI): 10.2477/jccj.6.117 (DOI: 10.2477/jccj.6.117, CiNii: 1390001205178426880)
30.	Daisuke Itokawa, Tomoki Nishioka, Junji Fukushima, Tomoyo Yasuda, Aiko Yamauchi and Hiroshi Chuman : Quantitative structure - activity relationship study of binding affinity of azole compounds with CYP2B and CYP3A, QSAR & Combinatorial Science, Vol.26, No.7, 828-836, 2007. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/qsar.200610136 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-34547158029 (DOI: 10.1002/qsar.200610136, Elsevier: Scopus)
31.	Mutsuko Shirai, Yoshichika Kawai, Rintaro Yamanishi, Takashi KInoshita, Hiroshi Chuman and Junji Terao : Effect of a conjugated quercetin metabolite, quercetin 3-glucuronide, on lipid hydroperoxide-dependent formation of reactive oxygen species in differentiated PC-12 cells, Free Radical Research, Vol.40, No.10, 1047-1053, 2006. (要約) To assess the efficacy of conjugated quercetin metabolites as attenuators for oxidative stress in the central nervous system, we measured the 13-hydroperoxyoctadecadienoic acid (13-HPODE)-dependent formation of reactive oxygen species (ROS) in pheochromocytoma PC-12 cells in the presence of quercetin 3-O-beta-glucuronide (Q3GA) and related compounds. A 2',7'-dichlorofluorescin (DCFH) assay showed that Q3GA significantly suppressed the formation of ROS, when it was coincubated with 13-HPODE (coincubation system). However, it was less effective than quercetin aglycon in the concentration range from 0.5 to 10 microM. In an experiment in which the cells were incubated with the test compounds for 24 h before being exposed to 13-HPODE, Q3GA was also effective in suppressing the formation of ROS in spite that little Q3GA was taken up into the cells. These results suggest that antioxidative metabolites of quercetin are capable of protecting nerve cells from attack of lipid hydroperoxides. (キーワード) Animals / Cell Differentiation / Free Radical Scavengers / Linoleic Acids / Lipid Peroxidation / Lipid Peroxides / Neurons / Neuroprotective Agents / Oxidative Stress / PC12 Cells / Quercetin / Rats / Reactive Oxygen Species (出版サイトへのリンク) ● Publication site (DOI): 10.1080/10715760600794287 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 17015249 ● Search Scopus @ Elsevier (PMID): 17015249 ● Search Scopus @ Elsevier (DOI): 10.1080/10715760600794287 (DOI: 10.1080/10715760600794287, PubMed: 17015249)
32.	坂本久美子, 神部順子, 中田栄子, 佐々木幹夫, 中馬寛, 山内あい子 : 「妊娠と薬」に関する意識調査-薬剤師, 薬学生, 研究者の場合, 医療薬学, Vol.32, No.9, 956-963, 2006年. (要約) The aim of this study was to assess the awareness of pharmacists, pharmacy students and researchers regarding "Drugs and Pregnancy". In order to do this, a questionnaire was given to 211 attendees of a symposium held under a pharmacists' education program held at the University of Tokushima. The response rate was 108/211 (51%) and the breakdown of the respondents was students 46%, pharmacists 36% and researchers 9%. Among the 36 persons with experience of delivery, 67% had taken medicine during pregnancy, and 42% of them were worried about the embryotoxic effects of drugs. Persons with no experience of delivery were more worried about such effects than those who had experienced delivery. Before being given a prescription, 71% of the respondents had been asked about the possibility of pregnancy by a physician. On the other hand, no respondent had been asked about this by a pharmacist, suggesting that pharmacists are passive with regard to providing information about drugs and pregnancy. Information on drugs and pregnancy was mainly obtained from drug package inserts, books and pharmaceutical companies. The majority of the respondents (96%) were interested in a web site from which they could retrieve information on drug safety during pregnancy. They showed a willingness to cooperate with regard to recording medicines used during the pregnancy as well as the outcome of their pregnancies. Eighty-nine percent of the researchers and 78% of the students wanted to use teratogenicity information in drug design. All of the researchers answered that it was beneficial to share information on reproductive and developmental toxicity. The results of our questionnaire survey showed that many people desired drug safety information during pregnancy, and were willing to share such information. (キーワード) questionnaire survey / drugs and pregnancy / drug safety information community / pharmacists / pharmacy students / researchers (出版サイトへのリンク) ● Publication site (DOI): 10.5649/jjphcs.32.956 (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1390001204775727232 ● Search Scopus @ Elsevier (DOI): 10.5649/jjphcs.32.956 (DOI: 10.5649/jjphcs.32.956, CiNii: 1390001204775727232)
33.	Tatsusada Yoshida, Zsolt Lepp, Kadota Yoshito, Satoh Yurie, Itoh Kohji and Hiroshi Chuman : Comparative Analysis of Binding Energy of Chymostatin with Human Cathepsin A and Its Homologous Proteins by Molecular Orbital Calculation, Journal of Chemical Information and Modeling, Vol.46, No.5, 2093-2103, 2006. (要約) Cathepsin A is a mammalian lysosomal enzyme that catalyzes the hydrolysis of the carboxy-terminal amino acids of polypeptides and also regulates beta-galactosidase and neuraminidase-1 activities through the formation of a multienzymic complex in lysosomes. Human cathepsin A (hCathA), yeast carboxypeptidase (CPY), and wheat carboxypeptidase II (CPW) belong to the alpha/beta-hydrolase fold family. They have structurally similar active-site clefts, but there are small differences in the amino acid residues comprising their active sites that might determine the substrate specificity and sensitivity to microbial inhibitors including chymostatin. To examine the selectivity and binding mechanism of chymostatin as to hCathA, CPY, and CPW at the atomic level, we analyzed the interaction energy between chymostatin and each protein quantitatively by semiempirical molecular orbital calculation AM1 with the continuum solvent model. We predicted the electrostatic repulsion between the P3 cyclic arginine residue of the inhibitor and the Arg344 in the S3 active subsite of hCathA. Genetic conversion of Arg344 of the wild-type hCathA to Ile also caused an increase in its sensitivity to chymostatin, which was correlated with the decrease in the interaction energy calculated with the molecular orbital method. The present results suggest that such molecular calculation should be useful for evaluating the interactions between ligands, including inhibitors and homologous enzymes, in their docking models. (キーワード) Base Sequence / Carboxypeptidases / Cathepsin A / X線結晶学 (X-ray crystallography) / DNA Primers / Humans / Models, Molecular / Oligopeptides / Protein Binding (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci060093p (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16995740 ● Summary page in Scopus @ Elsevier: 2-s2.0-33750299704 (DOI: 10.1021/ci060093p, PubMed: 16995740, Elsevier: Scopus)
34.	山内あい子, 坂本久美子, 日比野有紀, 中馬寛, 苛原稔 : 妊娠期の薬物療法∼その実態と母児への影響∼, 性差と医療, Vol.3, No.5, 27(521)-32(526), 2006年.
35.	Zsolt Lepp, Kinoshita Takashi and Hiroshi Chuman : Screening for New Antidepressant Leads of Multiple Activities by Support Vector Machines, Journal of Chemical Information and Modeling, Vol.46, No.1, 158-167, 2006. (要約) Virtual screening was carried out against 21 biological targets related to depression by support vector machine classification using the same atom-type descriptors. The models were effective as 0.2-0.8 of theoretical enrichments of the external test data sets could be achieved, depending on the target. The set of predicted active molecules had large diversity and contained examples with high dissimilarity to the compounds of training sets. Filtering the database of known antidepressants by all 21 models it was found that on average compounds were classified active for 2.3 targets. (キーワード) Antidepressive Agents / Drug Evaluation, Preclinical / Models, Chemical / 分子構造 (molecular structure) / Reproducibility of Results / ソフトウェア (software) / 構造活性相関 (structureactivity relationship) (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci050301y (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16426052 ● Summary page in Scopus @ Elsevier: 2-s2.0-33244481311 (DOI: 10.1021/ci050301y, PubMed: 16426052, Elsevier: Scopus)
36.	Takashi Kinoshita, Lepp Zsolt, Yoshichika Kawai, Junji Terao and Hiroshi Chuman : An Integrated Database of Flavonoids, BioFactors, Vol.26, No.3, 179-188, 2006. (要約) Flavonoids are polyphenolic compounds that occur ubiquitously in foods of plant origin. Some of these molecules exhibit various physiological activities. Among existing drugs, there are a huge number of compounds bearing a flavonoid-related skeleton. Because of the relevance for pharmaceutical research, it would be beneficial to collect these compounds into a database. Recently, various databases of chemicals were compiled to help biological and/or chemical research, but no comprehensive database of flavonoids with chemical structures and physicochemical parameters, supposedly related to their activity, is available yet. The aim of this research was to merge the information about flavonoids of plant origin and flavonoids used as medicines into a database. Moreover, predictions of activities against various targets were performed using a virtual screening procedure to demonstrate a possible application of the database for pharmaceutical research. (キーワード) 物理化学 (physical chemistry) / Databases, Factual / Drug Design / フラボノイド (flavonoids) / Lipoxygenase / 分子構造 (molecular structure) / Predictive Value of Tests / Reproducibility of Results / 構造活性相関 (structureactivity relationship) (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16971749 ● Summary page in Scopus @ Elsevier: 2-s2.0-33748479508 (PubMed: 16971749, Elsevier: Scopus)
37.	Lepp Zsolt, Kinoshita Takashi and Hiroshi Chuman : Virtual screening models for finding novel antidepressants, The Journal of Medical Investigation : JMI, Vol.52, No.SUPPL, 297-299, 2005. (要約) Virtual screening was carried out against various biological targets related to depression by support vector machine classification using the atom-type descriptors. The models were effective as over 75 and 95% of the molecules in external test datasets could be correctly classified, depending on target. Antidepressant compounds had predicted activity against 2.3 targets, on average. An introduction is given to virtual screening and the results of classification experiments are presented. (キーワード) Algorithms / Antidepressive Agents / Computational Biology / Computer Simulation / Drug Evaluation, Preclinical / Models, Chemical / Predictive Value of Tests (徳島大学機関リポジトリ) ● Metadata: 111586 (出版サイトへのリンク) ● Publication site (DOI): 10.2152/jmi.52.297 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16366520 ● Summary page in Scopus @ Elsevier: 2-s2.0-30144435738 (徳島大学機関リポジトリ: 111586, DOI: 10.2152/jmi.52.297, PubMed: 16366520, Elsevier: Scopus)
38.	Liu Xiangli and Hiroshi Chuman : Determination of solute lipophilicity by reversed-phase high-performance liquid chromatography (RP-HPLC), The Journal of Medical Investigation : JMI, Vol.52, No.SUPPL, 293-294, 2005. (要約) Lipophilicity was evaluated by the high-throughput RP-HPLC method. A set of 40 solutes with well-defined solvatochromic parameters were selected in this study. The chromatographic results show that, under the conditions of study, the lipophilicity index log kw was highly correlated with the experimental log Poct. (キーワード) Chromatography, High Pressure Liquid / Lipids / Octanols / 溶解度 (solubility) / 構造活性相関 (structureactivity relationship) / Water (徳島大学機関リポジトリ) ● Metadata: 111583 (出版サイトへのリンク) ● Publication site (DOI): 10.2152/jmi.52.293 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16366518 ● Summary page in Scopus @ Elsevier: 2-s2.0-30144435333 (徳島大学機関リポジトリ: 111583, DOI: 10.2152/jmi.52.293, PubMed: 16366518, Elsevier: Scopus)
39.	Takashi Kinoshita, Zsolt Lepp and Hiroshi Chuman : Construction of a novel database for flavonoids, The Journal of Medical Investigation : JMI, Vol.52, No.0, 291-292, 2005. (要約) Flavonoids are polyphenolic compounds that exist ubiquitously in foods of plant origin. Flavonoids show various interesting biological activities, such as removal of oxygen radical, anti-cancer action, improvement of high blood pressure, antibacterial, antibiotic and anti-allergy actions. So far, over 4000 structurally unique flavonoids have been isolated from plant sources. Recently, databases of chemicals have been utilized in to help chemical and biological researches, however the comprehensive database of flavonoids with information about structural, biological and physicochemical properties not yet available. We have constructed the integrated database of flavonoids for nutrition research. (キーワード) 物理化学 (physical chemistry) / Databases, Factual / フラボノイド (flavonoids) / 分子構造 (molecular structure) / Physicochemical Phenomena / 構造活性相関 (structureactivity relationship) (徳島大学機関リポジトリ) ● Metadata: 111567 (出版サイトへのリンク) ● Publication site (DOI): 10.2152/jmi.52.291 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16366517 ● CiNii @ 国立情報学研究所 (CRID): 1390282679219758080 ● Summary page in Scopus @ Elsevier: 2-s2.0-30144443064 (徳島大学機関リポジトリ: 111567, DOI: 10.2152/jmi.52.291, PubMed: 16366517, CiNii: 1390282679219758080, Elsevier: Scopus)
40.	Shinji Amari, Masahiro Aizawa, Junwei Zhang, Kaori Fukuzawa, Yuji Mochizuki, Yoshio Iwasawa, Kotoko Nakata, Hiroshi Chuman and Tatsuya Nakano : VISCAN: Visualized Cluster Analysis of Protein-Ligand Interaction Based on the ab initio Fragment Molecular Orbital Method for Virtual Ligand Screening, Journal of Chemical Information and Modeling, Vol.46, No.1, 221-230, 2005. (要約) We have developed a visualized cluster analysis of protein-ligand interaction (VISCANA) that analyzes the pattern of the interaction of the receptor and ligand on the basis of quantum theory for virtual ligand screening. Kitaura et al. (Chem. Phys. Lett. 1999, 312, 319-324.) have proposed an ab initio fragment molecular orbital (FMO) method by which large molecules such as proteins can be easily treated with chemical accuracy. In the FMO method, a total energy of the molecule is evaluated by summation of fragment energies and interfragment interaction energies (IFIEs). In this paper, we have proposed a cluster analysis using the dissimilarity that is defined as the squared Euclidean distance between IFIEs of two ligands. Although the result of an ordered table by clustering is still a massive collection of numbers, we combine a clustering method with a graphical representation of the IFIEs by representing each data point with colors that quantitatively and qualitatively reflect the IFIEs. We applied VISCANA to a docking study of pharmacophores of the human estrogen receptor alpha ligand-binding domain (57 amino acid residues). By using VISCANA, we could classify even structurally different ligands into functionally similar clusters according to the interaction pattern of a ligand and amino acid residues of the receptor protein. In addition, VISCANA could estimate the correct docking conformation by analyzing patterns of the receptor-ligand interactions of some conformations through the docking calculation. (キーワード) Binding Sites / Cluster Analysis / Computational Biology / Computer Simulation / Estrogen Receptor alpha / Humans / Image Processing, Computer-Assisted / Ligands / Models, Chemical / Models, Molecular / Protein Binding / Protein Structure, Tertiary / ソフトウェア (software) (出版サイトへのリンク) ● Publication site (DOI): 10.1021/ci050262q (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16426058 ● Summary page in Scopus @ Elsevier: 2-s2.0-33244464010 (DOI: 10.1021/ci050262q, PubMed: 16426058, Elsevier: Scopus)
41.	Xiangli Liu, Hideji TANAKA, Aiko Yamauchi, Bernard Testa and Hiroshi Chuman : Determination of lipophilicity by reversed-phase high-performance liquid chromatography: Influence of 1-octanol in the mobile phase, Journal of Chromatography. A, Vol.1091, No.1-2, 51-59, 2005. (要約) Lipophilicity was evaluated using a novel RP-HPLC stationary phase (Discovery-RP-Amide-C16) with and without 1-octanol added to the mobile phase. A set of 46 drugs and flavonoids characterized by a broad structural diversity and a wide log Poct range (-0.69 to 5.70) was selected for this study. This set consists of neutral solutes and solutes with acidic or ampholytic functionalities which were maintained neutral at pH 2.5 or 4. In our conditions, the addition of 1-octanol in the mobile phase proved a key factor to derive a lipophilicity index log k(w) highly correlated with log Poct for all investigated solutes. 1-Octanol improved the correlation between log Poct and log k(w) mainly by influencing the retention behavior of the solutes with log Poct values below +3. This study brings additional evidence that under proper experimental conditions of stationary and mobile phases, RP-HPLC is a very useful method to obtain log Poct values. (キーワード) Lipophilicity / log Poct / log kw / Mobile phase / Stationary phase / 1-Octanol / LC (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.chroma.2005.07.029 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16395792 ● Search Scopus @ Elsevier (PMID): 16395792 ● Search Scopus @ Elsevier (DOI): 10.1016/j.chroma.2005.07.029 (DOI: 10.1016/j.chroma.2005.07.029, PubMed: 16395792)
42.	Aiko Yamauchi, Kumiko Sakamoto and Hiroshi Chuman : Clinical QSAR study on the prediction of drug excretion into human breast milk, Drug Metabolism Reviews, Vol.37, No.suppl2, 330-331, 2005.
43.	Kazuto Sato, Hiroshi Chuman and Seiichiro Ten-no : Comparative Study on Solvation Free Energy Expressions in Reference Interaction Site Model Integral Equation Theory, The Journal of Physical Chemistry B, Vol.109, No.36, 17290-17295, 2005. (要約) The performance of the recently proposed partial wave (PW) free energy functional is compared with those of two previous expressions, Gaussian fluctuation (GF) and hypernetted chain (HNC), within the reference interaction site model framework. The applications to the calculations of ambient and supercritical water, solvation free energies of organic molecules, and partition coefficients clearly show that the PW and GF free energy expressions provide more reliable results than the HNC functional, indicating rather associative situations of geometry in ordinary liquids of medium-sized molecules. (キーワード) Models, Theoretical / Solvents / 熱力学 (thermodynamics) / Water (出版サイトへのリンク) ● Publication site (DOI): 10.1021/jp053259i (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16853207 ● Summary page in Scopus @ Elsevier: 2-s2.0-25444454361 (DOI: 10.1021/jp053259i, PubMed: 16853207, Elsevier: Scopus)
44.	Takashi Kinoshita, Zsolt Lepp and Hiroshi Chuman : Approach to novel functional foods for stress control 1.Toward structure-activity relationship and data mining of food compounds by chemoinformatics, The Journal of Medical Investigation : JMI, Vol.52, No.Suppl, 240-241, 2005. (要約) Over the past several decades, thousands of natural organic compounds have been isolated from foods, and the information about their structures and biological activities has been accumulated. Despite the long research history of food products and their potential great promise as a medicine and functional food, the systematic research and development have not been carried out extensively. For understanding of the comprehensive structure-activity relationship, we have developed the database system of flavonoids, which are frequently found in vegetables and fruits. We also plan to execute a virtual screening of flavonoids with antidepressant activity by using the database and an advanced chemoinformatic tool. In this section, we will briefly describe (1) flavonoid database and (2) virtual screening of antidepressant compounds. (キーワード) Antidepressive Agents / Databases, Factual / フラボノイド (flavonoids) / Food / Models, Chemical / Stress, Physiological / 構造活性相関 (structureactivity relationship) (徳島大学機関リポジトリ) ● Metadata: 111555 (出版サイトへのリンク) ● Publication site (DOI): 10.2152/jmi.52.240 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 16366506 ● Summary page in Scopus @ Elsevier: 2-s2.0-30144438180 (徳島大学機関リポジトリ: 111555, DOI: 10.2152/jmi.52.240, PubMed: 16366506, Elsevier: Scopus)
45.	Zsolt Lepp and Hiroshi Chuman : Connecting Traditional QSAR and Molecular Simulations of Papain Hydrolysis-Importance of Charge Transfer, Bioorganic & Medicinal Chemistry, Vol.13, No.9, 3093-3105, 2005. (要約) Molecular dynamics and full structure LocalSCF semi-empirical quantum mechanics calculations of receptor-ligand complexes were carried out to investigate structure-activity relationship for the papain hydrolysis of a series of N-benzoylglycine esters and reinterpret traditional QSAR descriptors using detailed structural information. A correlation of r(2)=0.694 was obtained and it was shown that the pattern of charge distribution on the ester group is different if charges of free or complex ligands or are analyzed. The results can help to understand how traditional QSAR descriptors, such as F or sigma, interacts with other electronic effects during complex formation. (キーワード) Computer Simulation / X線結晶学 (X-ray crystallography) / Hydrolysis / Models, Chemical / Models, Molecular / Papain / Protein Binding / Protein Conformation / Quantitative Structure-Activity Relationship / Regression Analysis (出版サイトへのリンク) ● Publication site (DOI): 10.1016/j.bmc.2005.02.057 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 15809145 ● Summary page in Scopus @ Elsevier: 2-s2.0-16244391486 (DOI: 10.1016/j.bmc.2005.02.057, PubMed: 15809145, Elsevier: Scopus)
46.	田中秀治, Xiangli Liu, Daichi Kawabata, 中馬寛, Chisako Yamagami : Application of a Stepwise Flow Ratiometry without Phase Separation to the Determination of the Chloroform/Water Distribution Coefficients of Volatile Diazines, Chemical & Pharmaceutical Bulletin, Vol.53, No.4, 374-377, 2005年. (要約) The chloroform/water distribution coefficients (K(D)) of sixteen diazine compounds were determined by a stepwise flow ratiometry. An aqueous solution of analyte was delivered and merged with chloroform. The flow rate ratio of both the phases was varied stepwise under a constant total (chloroform+aqueous) flow rate. The analyte was extracted to chloroform while both the phases, which were segmented by each other, were passing through an extraction coil. The segmented stream was then led to a UV/Vis detector directly without phase-separation. The absorbance of the chloroform and aqueous phases (A(o) and A(a), respectively) was each measured at the maximum absorption wavelength of the analyte. The plots of A(-1) against R(f), (AR(f))(-1) against R(f)(-1), and AR(f) against A gave straight lines, where A was A(o), A(a) or the sum of them (A(S)). The K(D) of the analyte was calculated from the slopes and intercepts of the plots. The log K(D) values obtained for the analytes (-0.5-1.4) were agreed well with the values measured by a shake-flask method. The present method is simple, rapid (5 min/determination) and applicable to the volatile compounds with reasonable precision (standard deviation of log K(D)<0.07). (キーワード) stepwise flow ratiometry / distribution coefficient / volatile compound / diazine / partition coefficient (出版サイトへのリンク) ● Publication site (DOI): 10.1248/cpb.53.374 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 15802834 ● Search Scopus @ Elsevier (PMID): 15802834 ● Search Scopus @ Elsevier (DOI): 10.1248/cpb.53.374 (DOI: 10.1248/cpb.53.374, PubMed: 15802834)
47.	Hiroshi Chuman, Mori Atsushi, Hideji TANAKA, Yamagami Chisako and Toshio Fujita : Analyses of the Partition Coefficient, Log P, using Ab Initio MO Parameter and Accessible Surface Area of Solute Molecules, Journal of Pharmaceutical Sciences, Vol.93, No.11, 2681-2697, 2004. (要約) To analyze the log P(sol/w) values (sol: n-octanol or chloroform, w: water) in the framework of the molecular orbital (MO) procedure, we selected solute descriptors such as the solvation energy difference between aqueous and organic solvent phases and the "surface" area of solute molecules to which water molecules are accessible. The solvation energy of solute molecules in their minimum free-energy conformation was calculated using the ab initio self-consistent reaction field-MO method with the conductor-like screening model. The experimentally measured log P(sol/w) value of various solutes except for those of amphiprotics was shown to be analyzable reasonably well by the MO model with additional descriptors for the hydrogen-bonding patterns in the solute-solvent interactions. (キーワード) 1-Octanol / Solubility / Solutions / Solvents / Structure-Activity Relationship / Surface Properties / Water (出版サイトへのリンク) ● Publication site (DOI): 10.1002/jps.20168 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 15389676 ● Search Scopus @ Elsevier (PMID): 15389676 ● Search Scopus @ Elsevier (DOI): 10.1002/jps.20168 (DOI: 10.1002/jps.20168, PubMed: 15389676)
48.	Eiji Takeda, Junji Terao, Yutaka Nakaya, Ken-ichi Miyamoto, Yoshinobu Baba, Hiroshi Chuman, Ryuji Kaji, Tetsuro Ohmori and Kazuhito Rokutan : Stress control and human nutrition, The Journal of Medical Investigation : JMI, Vol.51, No.3-4, 139-145, 2004. (要約) Stress is a pervasive factor in everyday life that critically affects development and functioning. Severe and prolonged stress exposure impairs homeostatic mechanisms, particularly associated with the onset of depressive illness. Brain food is aimed at preventing as well as treating a growing number of stress-related mental disorders. Some topics on the association of stress and nutrition is reviewed. (1) An increased activity of serotonergic neurons in the brain is an established consequence of stress. An increase in brain tryptophan levels on the order of that produced by eating a carbohydrate-rich/protein-poor meal causes parallel increases in the amounts of serotonin released into synapses. (2) Eating is thought to be suppressed during stress, due to anorectic effects of corticotrophin releasing hormone, and increased during recovery from stress, due to appetite stimulating effects of residual cortisol. (3) A strong inverse association between coffee intake and risk of suicide. (4) Night eating syndrome has been found to occur during periods of stress and is associated with poor results at attempts to lose weight and disturbances in the hypothalamic-pituitary-adrenal axis. (5) Dietary antioxidants present in fruits and vegetables may improve cognitive function. Therefore, it is concluded that the establishment of functional foods that correctly regulate stress response must be firmly based upon scientific knowledge and legal regulation. (キーワード) Antioxidants / 脳 (brain) / Coffee / Cognition / Dietary Carbohydrates / Feeding Behavior / Humans / Hydrocortisone / Nutritional Physiological Phenomena / Serotonin / Stress, Physiological / Suicide (徳島大学機関リポジトリ) ● Metadata: 110734 (出版サイトへのリンク) ● Publication site (DOI): 10.2152/jmi.51.139 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 15460899 ● Summary page in Scopus @ Elsevier: 2-s2.0-7044220587 (徳島大学機関リポジトリ: 110734, DOI: 10.2152/jmi.51.139, PubMed: 15460899, Elsevier: Scopus)
49.	山内あい子, 中田栄子, 佐々木幹夫, 後藤尋規, 坂本久美子, 中馬寛 : 医薬品安全性情報コミュニティの構築にむけて, 薬事, Vol.46, No.9, 1675-1681, 2004年. (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1524232505519399552 (CiNii: 1524232505519399552)
50.	浜田道昭, 馮誠, 稲垣祐一郎, 長嶋雲兵, 村上和彰, 中馬寛 : 超高速計算環境での生体関連分子の活性·機能予測システムの構築:HIVプロテアーゼ阻害剤の解析への応用, 日本応用数理学会論文誌, Vol.14, No.4, 267-288, 2004年.
51.	Aiko Yamauchi, Eiko Nakata Doolin, Kumiko Sakamoto, Hiroki Goto, Mikio Sasaki and Hiroshi Chuman : Construction of a drug safety information community in Japan, Drug Metabolism Reviews, Vol.36, No.suppl1, 233, 2004.
52.	Liu Xiangli, Hideji TANAKA, Aiko Yamauchi, Bernard Testa and Hiroshi Chuman : Lipophilicity measurement by reversed-phase high-performance liquid chromatography (RP-HPLC): A comparison of two stationary phases based on retention mechanisms, Helvetica Chimica Acta, Vol.87, No.11, 2866-2876, 2004. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/hlca.200490258 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-11144253473 (DOI: 10.1002/hlca.200490258, Elsevier: Scopus)
53.	Hideji TANAKA, Kiriko Aritsuka, Takahiro Tachibana, Hiroshi Chuman and Purnendu K. Dasgupta : Determination of dissociation constants of weak acids by feedback-based flow ratiometry, Analytica Chimica Acta, Vol.499, No.1-2, 199-204, 2003. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/S0003-2670(03)00530-0 (文献検索サイトへのリンク) ● Search Scopus @ Elsevier (DOI): 10.1016/S0003-2670(03)00530-0 (DOI: 10.1016/S0003-2670(03)00530-0)
54.	山内あい子, 中田栄子, 中馬寛 : 双方向·成長型薬物催奇形性情報コミュニテイの構築, Journal of Computer Chemistry, Japan, Vol.2, No.3, 71-78, 2003年. (要約) 薬物が原因で起こる胎児奇形は，頻度は低いが薬物治療において決して起こしてはならない副作用である．しかし，わが国には，妊娠に気づかずクスリを服用したとして過度の不安を抱いている妊婦に対する適切な情報提供システムがない．また，開発の中断された医薬品候補化合物の生殖・発生毒性情報は，公開され有効に利用されることなく企業の研究室に眠っているのが実状である．そこで，我々は，インターネット上に情報提供・収集システムを構築し，妊婦(市民)・医療関係者・研究者に情報コミュニティの場を提供することを目指している．先導研究として，Web上で医薬品催奇形性情報と化学構造式に関する条件検索が可能で，さらにクライアント側からも臨床症例登録のできる双方向・成長型の試用データベースを作成した．薬物催奇形性情報コミュニティの実現は，妊婦に対する根拠に基づいた薬物治療の実践と，情報化学的解析手法を用いた効率的な医薬品研究開発に資するものと期待される． (キーワード) 薬物催奇形性情報コミュニティ / 双方向・成長型データベースシステム / 妊娠とくすり / 医薬品研究開発 / 情報化学 / Clinical QSAR (出版サイトへのリンク) ● Publication site (DOI): 10.2477/jccj.2.71 (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1390282680156232192 ● Search Scopus @ Elsevier (DOI): 10.2477/jccj.2.71 (DOI: 10.2477/jccj.2.71, CiNii: 1390282680156232192)
55.	Hideji TANAKA, Takahiro Tachibana, Kiriko Aritsuka and Hiroshi Chuman : Determination of the Chloroform/Water Distribution Coefficient of Weak Acids by a Stepwise Flow Ratiomwtry, Journal of Flow Injection Analysis, Vol.20, No.1, 43-48, 2003. (出版サイトへのリンク) ● Publication site (DOI): 10.24688/jfia.20.1_43 (文献検索サイトへのリンク) ● Search Scopus @ Elsevier (DOI): 10.24688/jfia.20.1_43 (DOI: 10.24688/jfia.20.1_43)
56.	Hiroshi Chuman, Atsushi Mori and Hideji TANAKA : Prediction of the 1-Octanol/H2O Partition Coefficient, Log P, by Ab Initio MO Calculations: Hydrogen-Bonding Effect of Organic solutes on Log P, Analytical Sciences, Vol.18, No.9, 1015-1020, 2002. (要約) To predict the 1-octanol/H2O partition coefficient, log P, based on molecular structures, we calculated the solvent accessible surface area and the solvation energy difference of 166 organic molecules between 1-octanol and water environments with the ab initio molecular orbital self-consistent reaction field method, and then analyzed the relationships among the measured log P values with these two structural quantities by multiple linear-regression analyses. Physicochemically meaningful correlations were obtained, suggesting that non-hydrogen bonding and hydrogen-acceptor molecules behave similarly to each other in partitioning, but that hydrogen-donor molecules behave differently from the former molecules. The results provide a new computational approach for predicting log P. (出版サイトへのリンク) ● Publication site (DOI): 10.2116/analsci.18.1015 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 12243396 ● CiNii @ 国立情報学研究所 (CRID): 1390001204256576640 ● Search Scopus @ Elsevier (PMID): 12243396 ● Search Scopus @ Elsevier (DOI): 10.2116/analsci.18.1015 (DOI: 10.2116/analsci.18.1015, PubMed: 12243396, CiNii: 1390001204256576640)
57.	Satoru GOTO, Hiroshi Chuman, Eiji Majima and Hiroshi Terada : How does the mitochondrial ADP/ATP carrier distinguish transportable ATP and ADP from untransportable AMP and GTP? Dynamic modeling of the recognition/translocation process in the major substrate binding region, Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, Vol.1589, No.2, 203-218, 2002. (要約) To understand the transport mechanism of the bovine heart mitochondrial ADP/ATP carrier at the atomic level, we studied the four-dimensional features of the interaction of various purine nucleotides with the adenine nucleotide binding region (ABR) consisting of Arg(151)-Asp(167) in the second loop facing the matrix side. After three-dimensional modeling of ABR based on the experimental results, its structural changes on interaction with purine nucleotides were examined by molecular dynamics computation at 300 K. ATP/ADP were translocated to a considerable degree from the matrix side to the inner membrane region accompanied by significant backbone conformational changes, whereas neither appreciable translocation nor a significant conformational change was observed with the untransportable nucleotides AMP/GTP. The results suggested that binding of the terminal phosphate group and the adenine ring of ATP/ADP with Arg(151) and Lys(162), respectively, and subsequent interaction of a phosphate group(s) other than the terminal phosphate with Lys(162) triggered the expansion and subsequent contraction of the backbone conformation of ABR, leading to the translocation of ATP/ADP. Based on a simplified molecular dynamic simulation, we propose a dynamic model for the initial recognition process of ATP/ADP with the carrier. (キーワード) Adenosine Diphosphate / Adenosine Monophosphate / アデノシン三リン酸 (adenosine triphosphate) / Animals / Anions / Binding Sites / Biological Transport / Cattle / Crystallography / Guanosine Triphosphate / Mitochondria, Heart / Mitochondrial ADP, ATP Translocases / Models, Molecular / Molecular Conformation / Substrate Specificity / 熱力学 (thermodynamics) (出版サイトへのリンク) ● Publication site (DOI): 10.1016/S0167-4889(02)00173-8 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 12007795 ● Summary page in Scopus @ Elsevier: 2-s2.0-0037012552 (DOI: 10.1016/S0167-4889(02)00173-8, PubMed: 12007795, Elsevier: Scopus)
58.	Satoru GOTO, Kyoko Masuda, Miyuki Miura, Keiko Kanazawa, Miki Sasaki, Miyuki Masui, Maki Shiramizu, Hiroshi Terada and Hiroshi Chuman : Quantitative estimation of interaction between carbohydrates and concanavalin A by surface plasmon resonance biosensor, Chemical & Pharmaceutical Bulletin, Vol.50, No.4, 445-449, 2002. (要約) We measured the affinity of more than 20 sugars with concanavalin A (ConA) by an optical biosensor (surface plasmon resonance sensor) using asialofetuin (ASF) as an immobilized binding partner of ConA. We determined kinetic parameters of the effects of sugars on the dissociation of ConA from ASF quantitatively, and the structural requirements of the functional groups of sugars for binding with ConA. We found that the affinity of ConA for sugars is dependent on its conformation induced by interaction with the binding partner. In addition, the results showed that optical biosensor system is well mimics the interaction of ConA with sugars in biomembrane. (キーワード) concanavalin A / asialo-fetuin / sugar interaction / optical biosensor (出版サイトへのリンク) ● Publication site (DOI): 10.1248/cpb.50.445 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 11963988 ● CiNii @ 国立情報学研究所 (CRID): 1390001204163491072 ● Search Scopus @ Elsevier (PMID): 11963988 ● Search Scopus @ Elsevier (DOI): 10.1248/cpb.50.445 (DOI: 10.1248/cpb.50.445, PubMed: 11963988, CiNii: 1390001204163491072)
59.	Hideji TANAKA, Yuko Yamamoto and Hiroshi Chuman : Determination of the Distribution Coefficients of Phenol Derivatives and Others Based on a Volume Ratiometry Coupled with a Shake-Flask Method, Analytical Sciences, Vol.18, No.4, 485-487, 2002. (出版サイトへのリンク) ● Publication site (DOI): 10.2116/analsci.18.485 (文献検索サイトへのリンク) ● PubMed @ National Institutes of Health, US National Library of Medicine (PMID): 11999529 ● Search Scopus @ Elsevier (PMID): 11999529 ● Search Scopus @ Elsevier (DOI): 10.2116/analsci.18.485 (DOI: 10.2116/analsci.18.485, PubMed: 11999529)
60.	Yoshimitsu Nagao, Hitoshi Iimori, Satoru GOTO, Terukage Hirata, Shigeki Sano, Hiroshi Chuman and Motoo Shiro : Remarkable Discrepancy in the Predominant Structures of Acyl(or Thioacyl)aminothiadiazoles, Acyl(or Thioazyl)aminooxadiazoles and Related Compounds Having the Potential for Rotational, Geometrical and Tautomeric Isomerism, Tetrahedron Letters, Vol.43, No.9, 1709-1712, 2002. (出版サイトへのリンク) ● Publication site (DOI): 10.1016/S0040-4039(02)00080-1 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-0037170137 (DOI: 10.1016/S0040-4039(02)00080-1, Elsevier: Scopus)
61.	Hideji TANAKA, Takahiro Tachibana and Hiroshi Chuman : Determination of Distribution Coefficient by Flow Ratiometry, Anal. Sci., Vol.17, 1403-1406, 2001.
62.	Hiroshi Chuman, Satoru GOTO, Mami Karasawa, Mikio Sasaki, Umpei Nagashima, Keiichiro Nishimura and Toshio Fujita : Three-Dimensional Structure-Activity Relationships of Synthetic Pyrethroids: 2. Three-Dimensional and Classical QSAR Studies, Quant. Struct.-Act. Relat., Vol.19, No.5, 455-466, 2000.
63.	Hiroshi Chuman, Satoru GOTO, Mami Karasawa, Mikio Sasaki, Umpei Nagashima, Keiichiro Nishimura and Toshio Fujita : Three-Dimensional Structure-Activity Relationships of Synthetic Pyrethroids: 1. Similarity in Bioactive Conformations and Their Structure-Activity Pattern, QSAR & Combinatorial Science, Vol.19, No.1, 10-21, 2000. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/(SICI)1521-3838(200002)19:1<10::AID-QSAR10>3.0.CO;2-7 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-0034115795 (DOI: 10.1002/(SICI)1521-3838(200002)19:1<10::AID-QSAR10>3.0.CO;2-7, Elsevier: Scopus)
64.	Atsushi Ito, Toshihide Saisyoji, Satoru Kumazawa and Hiroshi Chuman : Structure-Activity Relationships of the Azole Fungicide Metconazole and its Related Azolylmethylcycloalkanols, Journal of Pesticide Science, Vol.24, No.3, 262-269, 1999. (要約) シクロペンタン環を基本骨格とするアゾール系殺菌剤メトコナゾール, (1<i>RS</i>, 5<i>RS</i>; 1<i>RS</i>, 5SR)-5-(4-クロロベンジル)-2,2-ジメチル-1-(1<i>H</i>-1,2,4-トリアゾール-1-イルメチル) シクロペンタノールの誘導体として, シクロアルカンの2位が無置換あるいは <i>gem</i>-ジメチル基を有するシクロペンタノール, シクロヘキサノール, シクロヘプタノール類を合成し, 構造と殺菌活性について検討した. その結果, シクロアルカン2位に置換したジメチル基はいずれも活性の向上に大きく寄与した. ジアステレオマー間の比較では, シクロペンタノール類とシクロヘプタノール類ではシス体がトランス体より活性が高く, 一方シクロヘキサノール類の場合はトランス体がシス体より活性が高かった. シス体間の活性比較では, シクロペンタノール類とシクロヘプタノール類は高い活性を示したが, シクロヘキサノール類は前2者に比べて低かった. 環の員数の違いによる活性の差を, コンポメーション解析から検討した結果, シクロアルカン構造に起因するベンゼン環とトリアゾール環の3次元空間配置と殺菌活性に相関があることが示唆された. (キーワード) metconazole / cycloalkanols / azole fungicide / stereoisomerism / X線分析 (X-ray analysis) / conformational search (出版サイトへのリンク) ● Publication site (DOI): 10.1584/jpestics.24.262 (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1390001205210337152 ● Search Scopus @ Elsevier (DOI): 10.1584/jpestics.24.262 (DOI: 10.1584/jpestics.24.262, CiNii: 1390001205210337152)
65.	中馬寛, 唐沢真美, 佐々木幹夫, 長嶋雲兵 : ピレスロイド系殺虫化合物の大規模並列配座解析と構造類似性の評価, Journal of Chemical Software, Vol.4, No.4, 143-156, 1998年. (キーワード) Pyrethroid / Conformational Search / Parallel Processing / PVM / Structure Similarity (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1520854803546126080 (CiNii: 1520854803546126080)
66.	Hiroshi Chuman, Mami Karasawa and Toshio Fujita : A Novel Tree Dimensional Procedure: Voronoi Field Analysis, QSAR & Combinatorial Science, Vol.17, No.4, 313-326, 1998. (出版サイトへのリンク) ● Publication site (DOI): 10.1002/(SICI)1521-3838(199808)17:04<313::AID-QSAR313>3.0.CO;2-7 (文献検索サイトへのリンク) ● Summary page in Scopus @ Elsevier: 2-s2.0-0031659426 (DOI: 10.1002/(SICI)1521-3838(199808)17:04<313::AID-QSAR313>3.0.CO;2-7, Elsevier: Scopus)
67.	Toshihide Saisyoji, Atsushi Ito, Satoru Kumazawa and Hiroshi Chuman : Enantiometric Structure-Activity Relationships of the Azole Fungicide, Ipconazole, and its Related Compounds: Antifungal and Plant Growth Regulatory Activities, Journal of Pesticide Science, Vol.23, 129-136, 1998.

学術論文(紀要・その他):

1.	Aiko Yamauchi, Kumiko Sakamoto, Eiko Doolin Nakata, Makoto Tani, Mikio Sasaki and Hiroshi Chuman : Constructing a web-based drug-teratogenicity information sharing system, anzen-drug com, Drug Metabolism Reviews, Vol.39, No.suppl1, 316, 2007.
2.	Hideki Uchimi, Kumiko Sakamoto, Makoto Tani, Mikio Sasaki, Aiko Yamauchi and Hiroshi Chuman : Estimating potential risks of pharmaceuticals human fetuses by SimScore in a teratogenicity information sharing system, Drug Metabolism Reviews, Vol.39, No.suppl1, 207, 2007.

学術レター:

1.	山内あい子, 日比野有紀, 坂本久美子, 中馬寛 : 薬物の胎盤通過性と母乳移行性予測-Clinical QSAR, SAR NEWS, Vol.10, 11-14, 2006年.

総説・解説:

1.	中馬寛, 吉田達貞 : 次世代創薬テクノロジー/実践:インシリコ創薬の最前線; QSAR研究の最前, 遺伝子医学MOOK, No.14, 112-116, 2009年9月.
2.	中馬寛, 吉田達貞 : 分子科学計算・シミュレーションと定量的構造活性相関, 医療ジャーナル, Vol.43, No.10, 2007年10月.
3.	中馬寛, 伊藤篤志, 最勝寺俊英, 熊沢智 : 殺菌剤メトコナゾールの分子設計と3次元定量的構造活性相関解析(3D QSAR), 日本農薬学会誌, Vol.23, No.3, 330-335, 1999年. (文献検索サイトへのリンク) ● CiNii @ 国立情報学研究所 (CRID): 1571135649437403264 (CiNii: 1571135649437403264)
4.	中馬寛 : 構造活性相関と薬物設計, 計算工学, Vol.4, 207-209, 1999年.
5.	中馬寛 : 構造活性相関と薬物設計, 日本計算工学会誌(計算科学特集), Vol.4, 16-17, 1999年.
6.	中馬寛 : ボロノイ分割を利用した3D QSARとドラッグデザイン, ファインケミカル, Vol.27, No.20, 5-14, 1998年11月.
7.	中馬寛, 熊沢智, 伊藤篤志, 最勝寺俊英 : 農薬の分子設計, --- メトコナゾールとイプコナゾールの探索と開発において ---, JCPE Newsletter, Vol.6, 3-12, 1998年.

国際会議:

1.	Hiroshi Chuman : A New Era for Drug Discover: Revisitig Claddical QSAR and Seeking New Ones, Asia Hub for e-Drug Discovery Symposium 2014 (AHeDD2014), Chengdu, China, Nov. 2014.
2.	Tatsusada Yoshida, Akira Mashima, Katsunori Sasahara and Hiroshi Chuman : Estimation of Non-covalent Interactions with a New Efficient Dispersion Corrected HF Approach, 5th French-Japanese Workshop on Computational Methods in Chemistry, Strasbourg, Jun. 2014.
3.	Hiroshi Chuman : High Precision Prediction of Protein -Ligand BindingFree-Energy Change : Linear Expression by Representative Energy Terms, 5th French-Japanese Workshop on Computational Methods in Chemistry, Strasbourg, Jun. 2014.
4.	Hiroshi Chuman : Linear Expression by Representative Energy Terms: a Novel QSAR Procedure Using Theoretical Computations on ProteinLigand Complexes, International Symposium on Compound Design Technology, Osaka, Mar. 2014.
5.	Hiroshi Chuman : Linear Expression by Representative Energy Terms: a Novel QSAR Procedure Using Theoretical Computations on ProteinLigand Complexes, International Symposium on Compound Design Technology, Tokyo, Mar. 2014.
6.	Tatsusada Yoshida, Akira Mashima, Katsunori Sasahara, Yuto Shibata, Masahiro Eguchi, Seiji Hitaoka and Hiroshi Chuman : Estimation of Non-covalent Interactions with a New Efficient Dispersion Corrected HF Approach, CMTPI2013, Seoul, Oct. 2013.
7.	Hiroshi Chuman : Linear Expression by Representative Energy Terms: A Novel QSAR Precedure Using Theoretical Computations on Protein-Ligand Complexes, CMTPI2013, Seoul, Oct. 2013.
8.	Hiroshi Chuman : Links between Traditional and Modern QSAR Approaches - Linear Expression by Representative Energy (LERE) Terms, The 4th French-Japanese Workshop on Computational Methods in Chemistry, Fukuoka, Mar. 2012.
9.	Seiji Hitaoka, Hiroshi Matoba, Masataka Harada, Akihiro Kawano, Syuhei Sakamoto, Kohei Okada, Tatsusada Yoshida and Hiroshi Chuman : Linear Expression by Representative Energy Terms Analysis on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 -LERE-QSAR (1), The 4th French-Japanese Workshop on Computational Methods in Chemistry, Fukuoka, Mar. 2012.
10.	Seiji Hitaoka, Hiroshi Matoba, Masataka Harada, Akihiro Kawano, Syuhei Sakamoto, Kohei Okada, Tatsusada Yoshida, Daisuke Tsuji, Tkatsugu Hirokawa, Kouji Itou and Hiroshi Chuman : Linear Expression by Representative Energy Terms Analysis on Binding Affinity of Sialic Acid Analogues with Human Neuraminidase -LERE-QSAR (2), The 4th French-Japanese Workshop on Computational Methods in Chemistry, Fukuoka, Feb. 2012.
11.	Hiroshi Chuman : Toward a New Age of Quantitative Structure-Activity Relationship: Linear Expression by Representative Energy Terms, 8th AFMC International Medicinal Chemistry Symposium (AIMECS11), 8, Tokyo, Nov. 2011.
12.	Yohei Munei, Seiji Hitaoka, Kazunori Shimamoto, Tatsusada Yoshida and Hiroshi Chuman : A Novel QSAR Procedure Using Full Ab Initio MO Calculations on Ligand-Protein Complexs: Carbonic Anhydrase with Substituted Benzenesulfonamides, The Second Decennial Meeting between Seoul National University and the University of Tokushima, Awaji, Dec. 2010.
13.	Seiji Hitaoka, Hiroshi Matoba, Eri Kori, Masataka Harada, Tatsusada Yoshida and Hiroshi Chuman : Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using Ab Initio MO Calculations on Their Complex Structures, Asia Hub for e-Drug Discovery Symposium(AHeDD) 2010, Seoul, Dec. 2010.
14.	Seiji Hitaoka, Masataka Harada, Eri Kori, Hiroshi Matoba, Satoshi Kitao, Rahman Md. Motiur, Tatsusada Yoshida, Daisuke Tsuji, Takatsugu Hirokawa, Kouji Itou and Hiroshi Chuman : Molecular Modeling of Human Neuraminidase-1 -Structure-Activity Relation of Sialic Acid Analogs against Neuraminidases as Validation of Modeling-, Asia Hub for e-Drug Discovery Symposium (AHeDD)2010, Seoul, Dec. 2010.
15.	Hiroshi Chuman : "Toward a New Age of Quantitative Structure-Activity Relationship:Linear Expression by Representative Energy terms", Asia Hub for e-Drug Discovery Symposium (AHeDD)2010, Seoul, Dec. 2010.
16.	Hiroshi Chuman : Protein Inhibitors Using Full Ab Initio Molecular Orbital Calculations on Their Complex Structures with Protein, CTDDR - 2010(Current Trends In Drug Discovery Research), Lucknow, India, Feb. 2010.
17.	Seiji Hitaoka, Eri Kori, Masataka Harada, Yoshito Kadota, Yasushi Horikawa, Tatsusada Yoshida, Kouji Itou and Hiroshi Chuman : Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A, The Second French-Japanese Workshop on Computational Methods in Chemistry 2009, Nishinomiya, Nov. 2009.
18.	Seiji Hitaoka, Eri Kori, Masataka Harada, Tatsusada Yoshida and Hiroshi Chuman : Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1 and Various Type of Sialic Acid Analogues, The Second French-Japanese Workshop on Computational Methods in Chemistry 2009, Nishinomiya, Nov. 2009.
19.	Tatsusada Yoshida, Yohei Munei, Koji Hirozumi and Hiroshi Chuman : Comparative QSAR Analysis of a Series of Benzene Sulfonamide Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase, CMTPI 2009 (Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Reseour), Istanbul, Jul. 2009.
20.	Hiroshi Chuman, Toshio Fujita, Seiji Hitaoka, Eri Kori and Tatsusada Yoshida : QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease, CMTPI 2009 (Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Reseour), Istanbul, Jul. 2009.
21.	Noriaki Okazaki and Hiroshi Chuman : Positive Feedback of Caspase Activation as a Possible Mechanism of Life-Death Decision in Fas Signaling-Induced Apoptosis, The 2008 Annual Conference of the Japanese Society for Bioinformatics (JSBi2008), Osaka, Dec. 2008.
22.	Hiroshi Chuman : Links between QSAR and Molecular Simulation, The Annual Meeting 2008 of Korean Society for Bioinformatics and Systems Biology, Cheong-joo, Korea, Nov. 2008.
23.	Kazuya Nagaoka, Miku Oonishi, Tatsusada Yoshida and Hiroshi Chuman : Theoretical Consideration on Enzymatic QSAR; Energy Decomposition Analysis of the Hammett Constant and QSAR of MMP-9 Inhibitors Using Ab Initio MO Calculations, The 8th China-Japan Joint Symposium on Drug Design and Development, Kobe, Nov. 2008.
24.	Tatsusada Yoshida, Kazuya Nagaoka, Toshio Fujita and Hiroshi Chuman : Reprofiling the HanschFujita Type of Classical QSAR Using Modern Molecular Calculations, The 8th China-Japan Joint Symposium on Drug Design and Development, Kobe, Nov. 2008.
25.	Hiroshi Chuman and Tatsusada Yoshida : QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease, French-Japanese Workshop on Computational Methods in Chemistry, Strasbourg, ULP, Jun. 2008.
26.	Noriaki Okazaki, Takashi Kinoshita and Hiroshi Chuman : Model analysis of Fas signaling-induced apoptosis network by using the reaction network compiler React, Tokyo, Dec. 2007.
27.	Takashi Kinoshita, Zsolt Lepp, Yuko Shiba, Yoshichika Kawai, Junji Terao and Hiroshi Chuman : Chemoinformatics and QSAR Study of Flavonoids, Tokyo, Dec. 2007.
28.	Aiko Yamauchi, Kumiko Sakamoto, Eiko Doolin Nakata, Makoto Tani, Mikio Sasaki and Hiroshi Chuman : Constructing a web-based drug-teratogenicity information sharing system, anzen-drug com, 8th INTERNATIONAL ISSX MEETING, Sendai, Oct. 2007.
29.	Hideki Uchimi, Kumiko Sakamoto, Makoto Tani, Mikio Sasaki, Aiko Yamauchi and Hiroshi Chuman : Estimating potential risks of pharmaceuticals human fetuses by SimScore in a teratogenicity information sharing system, 8th INTERNATIONAL ISSX MEETING, Sendai, Oct. 2007.
30.	Hiroshi Chuman : Toward Basic Understanding of The Partition Coefficient Log P and Its Applications in QSAR, Fourth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007), Moscow, Sep. 2007.
31.	Hiroshi Chuman and Noriaki Okazaki : Link between Traditional QSAR and Molecular Simulation, Asia Hub for e-Drug Discovery Symposium 2007 (AHeDD2007), Shanghai, Apr. 2007.
32.	Zsolt Lepp, Tatsusada Yoshida, Satoshi Odagi and Hiroshi Chuman : Connecting Traditional QSAR and Molecular Simulations - Structure Based Quantitative Structure-Activity Relationship of Papain and HIV-1-Protease Inhibitors, Pacifichem 2005, Honolulu, Dec. 2005.
33.	Aiko Yamauchi, Kumiko Sakamoto and Hiroshi Chuman : Clinical QSAR study on the prediction of drug excretion into human breast milk, 13th NA ISSX Meeting/20th JSSX Meeting, Maui, Oct. 2005.
34.	Hiroshi Chuman : Fundamental, Structure Based and Clinical QSAR, 7, Zhejiang, Sep. 2005.
35.	Hiroshi Chuman : Some Topics from Our research projects, Asia Hub for e-Drug Discovery Workshop, Seoul, Aug. 2005.
36.	Hiroshi Chuman : Fundamental, Structure Based and Clinical QSAR, 11th Asian Chemical Congress, Seoul, Aug. 2005.
37.	Zsolt Lepp, Takashi Kinoshita and Hiroshi Chuman : Virtual Screening Models for Finding Novel Antidepressants, 2005 COE International Conference on Biological Mechanism for Stress Control, Tokushima, Aug. 2005.
38.	Takashi Kinoshita, Zsolt Lepp and Hiroshi Chuman : The construction of a novel database for flavonoids, 2005 COE International Conference on Biological Mechanism for Stress Control, Tokushima, Aug. 2005.
39.	Xiangli Liu and Hiroshi Chuman : Determination of solute lipophilicity by reversed-phase high-performance liquid chromatography (RP-HPLC), 2005 COE International Conference on Biological Mechanism for Stress Control, Tokushima, Aug. 2005.
40.	Aiko Yamauchi and Hiroshi Chuman : Data mining approach on clinical/pharmaceutical information accumulated in the drug safety information community, The First International Conference on Complex Medical Engineering-CME2005, Takamatsu, May 2005.
41.	AHMAD AMMAR GHAIBEH, Mikio Sasaki, Eiko Doolin Nakata, Kumiko Sakamoto, Hiroshi Chuman and Aiko Yamauchi : Using computational intelligence methods in a web-based drug safety information community, The First International Conference on Complex Medical Engineering-CME2005, Takamatsu, May 2005.
42.	Lepp Zsolt, Takashi Kinoshita and Hiroshi Chuman : Virtual Screening Models for Lead Selection in Broad Therapeutic Areas, MedChem Europe, Praha, Feb. 2005.
43.	Michiaki Hamada, Yuichiro Inagaki and Hiroshi Chuman : Drug Discovery Using Grid Technology, The 15th European Symposium on Quantitative Structure-Activity Relaltionship & Molecular Modelling (Euro QSAR 2004), Istanbul, Oct. 2004.
44.	Aiko Yamauchi, Kumiko Sakamoto, Hiroshi Chuman, Eiko Nakata Doolin and Mikio Sasaki : Construction of a drug safety information system for pregnant women, Pharmacy and Pharmaceutical Sciences World Congress 2004, 64th International Congress of FIP, New Orleans, Sep. 2004.
45.	Aiko Yamauchi, Eiko Nakata Doolin, Kumiko Sakamoto, Hiroki Goto, Mikio Sasaki and Hiroshi Chuman : Construction of a drug safety information community in Japan, 7th International ISSX Meeting, Vancouver, Aug. 2004.
46.	Michiaki Hamada, Yuichiro Inagaki and Hiroshi Chuman : Drug Discovery Using Grid Technology, The 7th International Conference on High Performance Computing and Grid in Asia Pacific Region (HPC Asia 2004), Saitama, Jul. 2004.
47.	Aiko Yamauchi, Kumiko Sakamoto, Hiroshi Chuman, Eiko Nakata Doolin, Mikio Sasaki and Hiroki Goto : Construction of a drug safety information community for drug therapy in pregnancy, Pharmaceutical Sciences World Congress (PSWC2004), Kyoto, May 2004.
48.	Tatsusada Yoshida, Yurie Satoh, Yoshito Kadota, Yoshio Hayashi, Kohji Itoh and Hiroshi Chuman : Computational approach to binding of chymostatin analogue inhibitors with cathepsin A and its homologous enzymes, Pharmaceutical Sciences World Congress (PSWC2004), Kyoto, May 2004.
49.	Tatsusada Yoshida, Y Sato, Y Kadota, Y Hayashi, K Ito and Hiroshi Chuman : Computational approach to binding of chymostatin analogue inhibitors with cathepsin A and its homologous enzymes, Pharmaceutical Sciences World Congress (PSWC2004), Kyoto, May 2004.
50.	Daisuke Itokawa, Ryoma Murakami, Aiko Yamauchi and Hiroshi Chuman : Physicochemical analyses of binding activity between cytochrome P450 and azole fungicides, The 10th Japan-Korea Joint Symposium on Drug Design and Development, Tokushima, Apr. 2004.
51.	Takashi Fujiwara, Yuki Hibino, Masaru Kihara, Aiko Yamauchi and Hiroshi Chuman : QSAR analysis for prediciton drug transfer into human breast milk, The 10th Japan-Korea Joint Symposium on Drug Design and Development, Tokushima, Apr. 2004.
52.	Aiko Yamauchi, Hiroshi Chuman, Eiko Doolin Nakata, Hiroki Goto and Mikio Sasaki : Construction of a drug safety information communit, RISTEX International Workshop, Tokyo, Dec. 2003.
53.	Aiko Yamauchi, Takashi Fujiwara, Masaru Kihara and Hiroshi Chuman : QSAR analysis and prediction of drug excretion into human breast milk, Fifth AFMC International Medicinal Chemistry Symposium (AIMECS 03), Kyoto, Oct. 2003.
54.	Hiroshi Chuman, Umpei Nagashima, Masakatsu Ito, Yuichi Inatomi, Hitoshi Goto, Taisuke Boku, Mitsuhisa Sato and Yuichiro Inagaki : Platform for Drug Discovery by Grid Technology: Combinatorial Computing and Integrated DB for Drug Design, Fifth AFMC International Medicinal Chemistry Symposium, Kyoto, Oct. 2003.
55.	Hiroshi Chuman, Umpei Nagashima, Takeshi Nishikawa, Masakatsu Ito, Hitoshi Goto, Hisashi Nakayama, Taisuke Boku, Mitsuhisa Sato, Cheng Feng and Yuichiro Inagaki : Platform for Drug Discovery by Grid Technology: Large Scale Molecular Calculations and Utilization of 3D Descriptors, 226th ACS National Meeting, New York, Sep. 2003.
56.	Atsushi Ito, Keiichi Sudo, Satoru Kumazawa, Mami Kikuchi and Hiroshi Chuman : Three-Dimentional Modeling of Cytochrome P450 14 αααα-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51, 3rd Pan-Pacific Conference on Pesticides Science, Honolulu, Jun. 2003.
57.	Hiroshi Chuman : Platform Architecture for Drug Discovery by GRID Technology : Combinatorial Computing and Integrated DB for Drug Design, International Symposium e-Drug Discovery, Seoul, May 2003.
58.	Hiroshi Chuman, Yuichiro Inagaki, Cheng Feng, Yasuaki Otani, Umpei Nagashima and Kazuaki Murakami : Embedded High-Performance Computing for Drug Design: Virtual Screening and its Application to HIV Protease Inhibitors, The 14th European Symposium on Quantitative Structure-Activity Relationships, Bournemouth, UK, Sep. 2002.
59.	Keiichi Sudo, Mami Karasawa, Atsushi Ito, Satoru Kumazawa and Hiroshi Chuman : Three-Dimentional Modeling of Cytochrome P450 14 αααα-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51, 10th IUPAC International Congress on the Chemistry of Crop Protection, Basel, Switzerland, Aug. 2002.
60.	Hiroshi Chuman, Cheng Feng, Yuichiro Inagaki, Takeshi Nishikawa, Umpei Nagashima, Hitoshi Goto, Taisuke Boku and Mitsuhisa Sato : Platform Architecture for Drug Discovery by GRID Technology: Combinatorial Computing as a New Technology of Drug Design, The 6th World Congress of Theoretically Oriented Chemists (WATOC), Lugano, Aug. 2002.
61.	Yuichiro Inagaki, Cheng Feng, Yasuaki Ohtani, Umpei Nagashima, Kazuaki Murakami and Hiroshi Chuman : Three Dimensional QSAR and High Performance Virtual Screening, Fifth Australia/Japan Symposium on Drug Design and Development, Nara, May 2002.
62.	Hiroshi Chuman : Toward Fundamental QSAR, Japan-UK Workshop on Innovation in Genomi-based Drug Discovery, UK, Nov. 2001.
63.	Yuichiro Inagaki, Cheng Feng, Yasuaki Otani, Umpei Nagashima, Kazuaki Murakami and Hiroshi Chuman : Embedded High-Performance Computing for Drug Design(2) - Virtual Screen Using Parallel Molecular Mechanics, The Sixth China-Japan Joint Symposium on Drug Design and Development, Dalian, Oct. 2001.
64.	Cheng Feng, Yuichiro Inagaki, Yasuaki Otani, Umpei Nagashima, Kazuaki Murakami and Hiroshi Chuman : Embedded High-Performance Computing for Drug Design(1) - Study on HIV Protease Inhibitors, The Sixth China-Japan Joint Symposium on Drug Design and Development, Dalian, Oct. 2001.
65.	Hideji TANAKA, Takahiro Tachibana and Hiroshi Chuman : Determination of Distribution Coefficient by Flow Ratiometry, IUPAC International Congress on Analytical Sciences 2001, Tokyo, Aug. 2001.
66.	Hiroshi Chuman : A Novel Three-Dimensional QSAR Procedure: Voronoi Field Analysis, PAC2000, Hawaii, Dec. 2000.
67.	Satoru GOTO, Kyoko Masuda, Hiroshi Chuman and Hiroshi Terada : Experimental receptor mapping for the sugar binding site of concanavalin A with a surface plasmon resonance sensor, Pacifichem2000 International Chemical Congress of Pacific Basin Society, Honolulu, Jan. 2000.
68.	Atsushi Ito, Toshihide Saishoji, Satoru Kumazawa and Hiroshi Chuman : Structure-Activity Relationships of the Azole Fungicides, Metconazole, Ipconazole and Their Related Compounds, Third Australia/Japan Symposium on Drug Design and Development, Tokushima, Sep. 1998.

国内講演発表:

1.	濱野綾那, 谷山萌, 吉田達貞, 中馬寛 : ヒストン脱アセチル化酵素 (HDAC) -ベンズアミド系阻害剤複合体形成に関する結合自由エネルギー変化の非経験的分子軌道法に基づく相関解析, 分子シミュレーション討論会, 2015年12月.
2.	林敬久, 福田修平, 岡尚生, 吉田達貞, 中馬寛 : 分子科学計算を用いた HIV-1 protease とアロフェニルノルスタチン骨格を持つ化合物との複合体の精密相互作用解析, 分子シミュレーション討論会, 2015年12月.
3.	馬島彬, 倉橋昌大, 西村兆二朗, 吉田達貞, 中馬寛 : 分子科学計算を用いた自由エネルギー変化の線形則に基づくトリプシンの触媒反応メカニズムの詳細解析, 分子シミュレーション討論会, 2015年11月.
4.	倉橋昌大, 馬島彬, 吉田達貞, 中馬寛 : QM/MM (ONIOM) 法を用いたシステインプロテアーゼによる馬尿酸フェニルエステル加水分解反応の理論的考察, 分子シミュレーション討論会, 2015年11月.
5.	笹原克則, 馬島彬, 吉田達貞, 中馬寛 : 分子動力学法及び密度汎関数法を用いたCYP2D6 におけるチオリダジンの代謝機構の解明: 結晶結合ポーズと代謝物の関係について, 分子シミュレーション討論会, 2015年11月.
6.	吉田達貞, 林敬久, 倉橋昌大, 馬島彬, 笹原克則, 中馬寛 : リガンド-タンパク質複合体の分散力相互作用の検討: Hatree-Fock 理論に対する分散力補正, 分子シミュレーション討論会, 2015年11月.
7.	笹原克則, 馬島彬, 吉田達貞, 中馬寛 : Crystallographic Binding Poses and Metabolites of Antipsychotic Thioridazine by Cytochrome P450 2D6; LC-UV-MS/MS Analysis, Molecular Dynamics and Density Functional Calculations, 日本薬物動態学会第30回年会, 2015年11月.
8.	野々下航, 濱野綾那, 岸優作, 吉田達貞, 中馬寛 : 腫瘍壊死因子α変換酵素(TACE)とγ-ラクタムヒドロキサム酸誘導体のLIE法に基づく解析，LERE-QSAR解析と検証, 第42回構造活性相関シンポジウム, 2014年11月.
9.	吉田達貞, 林敬久, 倉橋昌大, 馬島彬, 笹原克則, 中馬寛 : リガンド-タンパク質の複合体形成における分散力相互作用の検討:LERE-QSAR解析における結合相互作用エネルギー項の定量的評価, 第42回構造活性相関シンポジウム, 2014年11月.
10.	林敬久, 野脇静, 吉田達貞, 中馬寛 : 分子科学計算を用いたHIV-1 protease とアロフェニルノルスタチン骨格を持つ化合物との複合体の精密相互作用解析, 第42回構造活性相関シンポジウム, 2014年11月.
11.	倉橋昌大, 馬島彬, 吉田達貞, 中馬寛 : 馬尿酸フェニルエステルのシステインとセリンプロテアーゼの加水分解反応の分子化学計算による詳細解析(Ⅰ), 第42回構造活性相関シンポジウム, 2014年11月.
12.	芝田雄登, 吉田達貞, 中馬寛 : 触媒反応機構に基づいたインフルエンザ・ノイラミニダーゼとシアル酸誘導体との相互作用解析, 第42回構造活性相関シンポジウム, 2014年11月.
13.	吉田達貞, 笹原克則, 馬島彬, 中馬寛 : 分子科学計算を用いたチオリダジンのCYP2D6による代謝過程の非経験的解析(Ⅰ), 第42回構造活性相関シンポジウム, 2014年11月.
14.	中馬寛 : 生体分子科学計算と定量的構造活性相関, 第41回生体分子討論会, 2014年6月.
15.	坂本修平, 笹原克則, 吉田達貞, 中馬寛 : 分子科学計算によるアゾール系化合物-ヒトCYP2B6複合体における相互作用解析に基づくLERE-QSAR解析, 第41回構造活性相関シンポジウム, 2013年11月.
16.	倉橋昌大, 馬島彬, 吉田達貞, 中馬寛 : セリンプロテアーゼ触媒反応のLERE-QSAR解析トリプシンによる置換馬尿酸フェニルの加水分解反応機構, 第41回構造活性相関シンポジウム, 2013年11月.
17.	河野明大, 芝田雄登, 林敬久, 倉橋昌大, 吉田達貞, 中馬寛 : LERE-QSAR解析による絶対立体配置の識別: インフルエンザ・ノイラミニダーゼとピロリジン系化合物との相互作用解析, 第41回構造活性相関シンポジウム, 2013年11月.
18.	杉本拓弥, 野々下航, 濱野綾那, 林敬久, 吉田達貞, 中馬寛 : ヒドロキサム酸系MMP阻害剤のLERE-QSAR解析, 第41回構造活性相関シンポジウ, 2013年11月.
19.	吉田達貞, 馬島彬, 笹原克則, 芝田雄登, 江口将大, 比多岡清司, 中馬寛 : LERE-QSAR解析の精密化とその検証, 第41回構造活性相関シンポジウム, 2013年11月.
20.	吉田達貞, Koh Nonoshita, Takuya Sugimoto, Ayana Hamano, Akihiro Kawano, Shuhei Sakamoto, 中馬寛 : LERE-QSAR Analysis of Binding of -Lactum Hydroxamic Acid Derivatives with Tumor Necrosis Factor-Alpha Converting Enzyme, 生命医薬情報学連合大会(JSBi2013), 2013年10月.
21.	Takahisa Hayashi, Takuya Sugimoto, Shuhei Sakamoto, Akihiro Kawano, 吉田達貞, 中馬寛 : Binding Mechanism of KNI-272 with HIV-1 Protease, 生命医薬情報学連合大会(JSBi2013), 2013年10月.
22.	吉田達貞, Akira Mashima, Katsunori Sasahara, 中馬寛 : Estimation of Non-covalent Interactions with a New Efficient Dispersion Corrected HF Approach, 生命医薬情報学連合大会(JSBi2013), 2013年10月.
23.	Motiur Md Rahman, Hirokawa Takatsugu, Daisuke Tsuji, Hitaoka Seiji, Tatsusada Yoshida, Hiroshi Chuman and Kouji Itou : In vitro inhibitory and stabilizing effects of siastatin B toward human cytosolic sialidase 2 (NEU2), 第86回日本生化学会大会, Sep. 2013.
24.	中馬寛 : 大規模分子科学計算を用いる定量的構造活性相関;自由エネルギー変化の線形表現に基づくリガンド―タンパク質結合自由エネルギー変化の超精密予測, 天然ケミカルバイオロジー地区ミニシンポジウム, 2013年9月.
25.	中馬寛 : 自由エネルギー変化の線形表現に基づくリガンド―タンパク質結合自由エネルギー変化の超精密予測, 構造活性相関フォーラム2013, 2013年6月.
26.	Motiur Md Rahman, Hirokawa Takatsugu, Daisuke Tsuji, Hitaoka Seiji, Tatsusada Yoshida, Hiroshi Chuman and Kouji Itou : In vitro inhibitory and stabilizing effects of siastatin B toward human cytosolic sialidase 2 (NEU2), 第54回日本生化学会中国・四国支部例会, May 2013.
27.	中馬寛 : 自由エネルギー変化の代表エネルギー項による線形表現を用いた定量的構造活性相関解析の構築とその応用表現, 構造生物応用研究会, 2013年5月.
28.	Takuya Sugimoto, Seiji Hitaoka, Akira Mashima, Hiroshi Matoba, Suhei Sakamoto, Kou Nonoshita, Takahisa Hayashi, 吉田達貞, 中馬寛 : A Combined QM/MM (ONIOM) and QSAR Approach to the Study of Complex Formation of Matrix Metalloproteinase-9 with a Series of Biphenylsulfonamides, 第40回構造活性相関シンポジウム, 2012年11月.
29.	Akira Mashima, Shuhei Sakamoto, Takuya Sugimoto, 吉田達貞, 中馬寛 : LERE-QSAR 解析の酵素触媒反応への適用:トリプシンによる置換馬尿酸フェニルの加水分解反応のミカエリス・メンテン定数および反応速度定数の定量的解析, 第40回構造活性相関シンポジウム, 2012年11月.
30.	Kyoko Yamauchi, Kaoru Aibara, Shuhei Sakamoto, 吉田達貞, 中馬寛 : LERE-QSAR 解析によるbilinear model の新しい解釈:トリアジン誘導体とジヒドロ葉酸還元酵素との複合体形成, 第40回構造活性相関シンポジウム, 2012年11月.
31.	Seiji Hitaoka, Hiroshi Matoba, Akihiro Kawano, Yuto Shibata, Masataka Harada, Shuhei Sakamoto, 吉田達貞, 中馬寛 : リガンド-タンパク質の複合体形成に及ぼす溶媒効果の検討:LERE-QSAR解析における水和自由エネルギー項の定量的考察, 第40回構造活性相関シンポジウム, 2012年11月.
32.	Kaoru Aibara, Kyoko Yamauchi, 吉田達貞, 中馬寛 : β‐セクレターゼ阻害剤のLead Evolution とOptimization:分子化学計算による薬物-タンパク質間相互作用から定量的考察, 第40回構造活性相関シンポジウム, 2012年11月.
33.	Hiroshi Matoba, Seiji Hitaoka, Akihiro Kawano, Yuto Shibata, 吉田達貞, 中馬寛 : 非経験的分子軌道法計算を用いたリレンザおよびその誘導体とインフルエンザ・ノイラミニダーゼとの結合自由エネルギー変化のQSAR解析-Fragment Based LERE-QSAR, 第40回構造活性相関シンポジウム, 2012年11月.
34.	Seiji Hitaoka, Hiroshi Matoba, Akihiro Kawano, Yuto Shibata, Masataka Harada, Shuhei Sakamoto, Tatsusada Yoshida and Hiroshi Chuman : A New Efficient Approch to Solvation Energy Change Associated with Complex Formation of Ligand with Protein: CriticalComparison of Various Solvation Energy Calculations, 生命医薬情報学連合大会, Oct. 2012.
35.	Hiroshi Matoba, Seiji Hitaoka, Akihiro Kawano, Yuto Shibata, Tatsusada Yoshida and Hiroshi Chuman : A Novel Fragment Based QSAR Using FMO and LERE: Binding Affinity of Relenza and Its Analogues with Influenza Virus Neuraminidase, 生命医薬情報学連合大会, Oct. 2012.
36.	Akira Mashima, Shuhei Sakamoto, Takuya Sugimoto, Tatsusada Yoshida and Hiroshi Chuman : A Novel and Consistenet Approach to Enzymatic Reactions Using Ab Initio MO Calculations: Trypsin Catalysis of Series of Substrates, 生命医薬情報学連合大会, Oct. 2012.
37.	Hiroshi Chuman : Development of a Novel QSAR using Molecular Calculations:Linear Expression by Representative Energy Terms, 生命医薬情報学連合大会, Oct. 2012.
38.	Hiroshi Chuman : New Staring Points toward Construction of Fundamental QSAR: Wonderful Gifts from Hansch and Fjita, Hansch-藤田法50周年記念シンポジウム, Aug. 2012.
39.	比多岡清司, 吉田達貞, 中馬寛 : ノイラミニダーゼ・阻害剤の結合相互エネルギーの非経験的分子軌道法計算による定量的構造活性相関解析(LERE-QSAR), エミール研究会, 2012年6月.
40.	吉田達貞, 廣隅公治, 原田政隆, 比多岡清司, 中馬寛 : 古典QSAR解析におけるσp+の理論的解釈––密度半関数法分子軌道計算に基づくpara-置換フェノールの水素引き抜き反応に関する解析, 第39回構造活性相関シンポジウム, 19-20, 2011年11月.
41.	比多岡清司, 的場弘, 原田政隆, 河野明大, 坂本修平, 岡田耕平, 吉田達貞, 辻大輔, 広川貴次, 伊藤孝司, 中馬寛 : Why does tamiflu have a branched alkoxy side chain?, 第39回構造活性相関シンポジウム, 39-40, 2011年11月.
42.	比多岡清司, 的場弘, 原田政隆, 河野明大, 坂本修平, 岡田耕平, 吉田達貞, 辻大輔, 広川貴次, 伊藤孝司, 中馬寛 : ヒトノイラミニダーゼ-シアル酸誘導体複合体相互作用の非経験的フラグメント分子軌道法計算に基づく相関解析 (LERE-QSAR), 第39回構造活性相関シンポジウム, 15-16, 2011年11月.
43.	Naruyuki Morioka, Seiji Hitaoka, Tatsusada Yoshida and Hiroshi Chuman : Computational Assessments of Binding Affinity ofDrugs in Clinical Use ? Carbonic Anhydrase II, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
44.	Hiroshi Matoba, Seiji Hitaoka, Masataka Harada, Akihiro Kawano, Syuhei Sakamoto, Kohei Okada, Tatsusada Yoshida, Hiroshi Chuman, Daisuke Tsuji, Takatsugu Hirokawa, Kouji Itou and Hiroshi Chuman : Difference in Sensitivity of Antiinfluenza Drugs between Human and Influenza Neuraminidases, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
45.	Hitaoka Seiji, Matoba Hiroshi, Kawano Akihiro, Sakamoto Syuhei, Okada Kohei, Tatsusada Yoshida and Hiroshi Chuman : Linear Expression by Representative EnergyTerms Analysis on Binding Affinity of Sialic AcidAnalogues with Influenza Virus Neuraminidase-1- Why Does Tamiflu Have a Branched AlkoxySide Chain? -, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
46.	Kyoko Yamauchi, Miho Shimizu, Kaoru Aibara, Tatsusada Yoshida and Hiroshi Chuman : Molecular Calculations on Complexes of DHFRwith Substituted Triazines, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
47.	Miho Shimizu, Kasunori Shimamoto, Akira Mashima, Takuya Sugimoto, Tatsusada Yoshida and Hiroshi Chuman : Linear Expression by Representative EnergyTerms Analysis on Hydrolysis of a Series ofSubstituted Phenyl Hippurates by Papain, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
48.	Kaoru Aibra, Takuya Sugimoto, Tatsusada Yoshida and Hiroshi Chuman : Interpretation on Structural Transformation ofBACE-1 Inhibitors Using Fragment MolecularOrbital Calculations, CBI(情報計算化学生物学会)/JSBi(日本バイオインフォマティクス学会)2011合同大会, Nov. 2011.
49.	中馬寛 : 薬をコンピューターでデザインする, 大学コンソーシアムやまがた産官学連携講演, 2011年1月.
50.	比多岡清司, 的場弘, 郡恵理, 原田政隆, 吉田達貞, 中馬寛 : インフルエンザノイラミニダーゼ-シアル酸誘導体複合体相互作用の非経験的フラグメント分子軌道法計算に基づく相関解析, 第38回構造活性相関シンポジウム, 24-25, 2010年10月.
51.	清水美帆, 馬島彬, 吉田達貞, 中馬寛 : 非経験的分子軌道法計算に基づく薬物―受容体分子間相互作用におけるHammett σの電子的効果の解析, 第38回構造活性相関シンポジウム, 92-93, 2010年10月.
52.	郡恵理, 比多岡清司, 原田政隆, 的場弘, 北尾聡, Motiur Md. Rahman, 吉田達貞, 門田佳人, 辻大輔, 広川貴次, 伊藤孝司, 中馬寛 : ヒトCathepsinA活性に対するArg344置換の影響に関する実験および分子科学計算に基づく解析, 第38回構造活性相関シンポジウム, 78-79, 2010年10月.
53.	廣隅公治, 馬島彬, 吉田達貞, 志葉優子, 河合慶親, 寺尾純二, 中馬寛 : 非経験的分子軌道法によるフェノール水素原子のラジカル引き抜き反応の分子論的考察およびフラボノイドの構造活性相関への応用, 第38回構造活性相関シンポジウム, 72-74, 2010年10月.
54.	原田政隆, 比多岡清司, 郡恵理, 的場弘, 北尾聡, Motiur Md.Rahman, 吉田達貞, 辻大輔, 広川貴次, 伊藤孝司, 中馬寛 : 分子モデリング・分子科学計算に基づくヒトノイラミニダーゼの構造-機能解析, 第38回構造活性相関シンポジウム, 70-71, 2010年10月.
55.	岡田耕平, 山本将博, 吉田達貞, 中馬寛 : CYPの基質および阻害剤選択性に関する統合解析-機械学習，ドッキング，QSAR-, 第38回構造活性相関シンポジウム, 60-63, 2010年10月.
56.	宗井陽平, 島本和典, 清水美帆, 相原薫, 山内香子, 吉田達貞, 中馬寛 : 分子科学計算に基づくベンゼンスルホンアミド誘導体の炭酸脱水酵素阻害機構解析と相関解析, 第38回構造活性相関シンポジウム, 22-23, 2010年10月.
57.	中馬寛 : Hansch-Fujita法の分子論的解釈と分子科学計算を用いたenzymatic QSAR, 構造活性フォーラム2010-QSARパラダイムの分化と深化, 2010年6月.
58.	中尾允泰, 廣山裕太, 吉田達貞, 中馬寛, 佐野茂樹 : N-メチルジケトピペラジン類のコンホメーション解析, 日本薬学会第130年会, 2010年3月.
59.	吉田達貞, Yohei Munei, 中馬寛 : QSAR Studies Using Descriptors Derived from ab initio Fragment MO Calculation of Protein-Ligand Complex Structures, 第37回構造活性相関シンポジウム, 2009年11月.
60.	Seiji Hitaoka, Eri Kori, Masataka Harada, 吉田達貞, 中馬寛 : Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1and Various Type of Sialic Acid Analogues, 第37回構造活性相関シンポジウム, 2009年11月.
61.	Miho Shimizu, Tatsusada Yoshida and Hiroshi Chuman : Theoretical Study of Hammett Constants Based on ab initio MO Analysis of Intermolecular Interaction, 第37回構造活性相関シンポジウム, Nov. 2009.
62.	Eri Kori, Seiji Hitaoka, Masataka Harada, Yoshito Kadota, Yasushi Horikawa, Tatsusada Yoshida, Kouji Itou and Hiroshi Chuman : Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A, 第37回構造活性相関シンポジウム, Nov. 2009.
63.	Seiji Hitaoka, Eri Kori, Masataka Harada, Tatsusada Yoshida and Hiroshi Chuman : Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1and Various Type of Sialic Acid Analogues, 第37回構造活性相関シンポジウム, Nov. 2009.
64.	Koji Hirozumi, Tatsusada Yoshida, Yoshichika Kawai, Junji Terao and Hiroshi Chuman : QSAR of DPPH Activity of Flavonoids Based on Ab Initio MO Studies of Hydrogen Radical Abstraction of Phenols, 第37回構造活性相関シンポジウム, Nov. 2009.
65.	Youhei Munei, Kazunori Shimamoto, Kouhei Okada, Tatsusada Yoshida and Hiroshi Chuman : Comparative QSAR Analyses of a Series of Benzene Sulfonamide Inhibitors Based on Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase, 第37回構造活性相関シンポジウム, Nov. 2009.
66.	中馬寛, 吉田達貞 : 非経験的フラグメント分子軌道法の定量的構造活性相関への応用, シミュレーション技術の革新と実用化基盤の構築シンポジウム, 2009年10月.
67.	吉田達貞, 中馬寛 : HIV-1プロテアーゼ-阻害剤複合体のフラグメント分子軌道法計算に基づくQSAR, 第4回「シミュレーション技術と実用化基盤の構築」領域シンポジウム, 2008年11月.
68.	Tatsusada Yoshida, Youhei Munei and Hiroshi Chuman : Comparative QSAR Analyses of a Series of Benzene Sulfonamide Inhibitors Based on Ab Initio MO Calculation of Their Complex Structures with Carbonic Anhydrase, 第36回構造活性相関シンポジウム, Nov. 2008.
69.	Kazuya Nagaoka, Miku Oonishi, Tatsusada Yoshida and Hiroshi Chuman : QSAR Study of Biphenyl Sulfonamide Type MMP-9 Inhibitors Using Ab Initio MO Calculation, 第36回構造活性相関シンポジウム, Nov. 2008.
70.	Seiji Hitaoka, Eri Kori, Yasushi Horikawa, Masahiro Taguchi, Tatsusada Yoshida, Kouji Itou and Hiroshi Chuman : Molecular Dynamics Study of the Effect of Arg344 Mutation on the Activation of Human Cathepsin A, CBI2008, Oct. 2008.
71.	中馬寛 : 定量的構造活性相関と分子科学計算・シミュレーション, JST-CREST/CBIシンポジウム「フラグメント分子軌道法-その基礎と応用-」, 2008年10月.
72.	吉田達貞, 中馬寛 : QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease, 第36回構造活性相関シンポジウム, 2008年10月.
73.	福島淳治, 吉田達貞, 橋爪清華, 中馬寛 : 炭酸脱水酵素-ベンゼンスルホンアミド阻害剤複合体の非経験的分子軌道法を用いた相互作用解析とQSAR, 第35回構造活性相関シンポジウム, 2007年11月.
74.	糸川大祐, 山内あい子, 中馬寛 : アゾール系化合物のCYP2B/3Aとの結合および酵素活性阻害様式の解析 (2), 第35回構造活性相関シンポジウム, 2007年11月.
75.	西岡大貴, 近藤崇泰, 寺尾直也, 中馬寛 : チトクロームP450の基質および阻害剤選択性の情報科学的方法による予測, 第35回構造活性相関シンポジウム, 2007年11月.
76.	Takashi Kinoshita, Zsolt Lepp, Yoshichika Kawai, Junji Terao and Hiroshi Chuman : An Integrated Database of Flavonoides, CBI学会2007年大会, Oct. 2007.
77.	Tatsusada Yoshida, Kenji Yamagishi and Hiroshi Chuman : QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1PR, CBI学会2007年大会, Oct. 2007.
78.	Noriaki Okazaki, Takashi Kinoshita and Hiroshi Chuman : Kinetic Analysis of Fas Signaling-Induced Apoptosis Network, CBI学会2007年大会, Oct. 2007.
79.	坂本久美子, 佐々木幹夫, 中馬寛, 山内あい子 : 医薬品安全性情報コミュニティサイトにようこそ!, 第23回徳島大学薬学部卒後教育公開講座, 2006年12月.
80.	山内あい子, 坂本久美子, 中田栄子, 佐々木幹夫, ガイベアハマドアンマール, 中馬寛 : 医薬品安全性情報コミュニティ・データベースシステム:妊娠と薬に関する安全性情報の共有に向けて, INFOPRO2006, 2006年11月.
81.	谷真琴, ガイベアハマドアンマール, 佐々木幹夫, 坂本久美子, 中馬寛, 山内あい子 : 分子構造類似性に基く催奇形性予測ソフトウェア(Simscore), SAR2006 第34回構造活性相関シンポジウム, 2006年11月.
82.	糸川大祐, 西岡大貴, 福島淳治, 安田知世, 山内あい子, 中馬寛 : アゾール系化合物のCYP2B/3Aとの結合および酵素活性阻害様式の解析, SAR2006 第34回構造活性相関シンポジウム, 2006年11月.
83.	坂本久美子, 中馬寛, 山内あい子, 谷真琴, ガイベアハマドアンマール, 佐々木幹夫 : 構造類似度算出機構(SimScore)を備えた薬物催奇形性情報システム, SAR2006 第34回構造活性相関シンポジウム, 2006年11月.
84.	山内あい子, 坂本久美子, 中田栄子, 佐々木幹夫, ガイベアハマドアンマール, 中馬寛 : 医薬品安全性情報コミュニティの紹介, 第16回医療薬学会年会, 2006年9月.
85.	坂本久美子, 中田栄子, 佐々木幹夫, ガイベアハマドアンマール, 中馬寛, 山内あい子 : 医薬品安全性情報コミュニティにおける薬物催奇形性情報データベースの試験公開, 第16回医療薬学会年会, 2006年9月.
86.	Kumiko Sakamoto, Eiko Nakata Doolin, Mikio Sasaki, ガイベアハマドアンマール, 中馬寛, 山内あい子 : A Web-Based Drug Safety Information Community, CBI学会2006年大会, 2006年7月.
87.	小林進一, 坂本久美子, Lepp Zsolt, 山内あい子, 中馬寛 : パターン認識手法による薬物の胎児毒性予測の試み, 日本薬学会第126年会, 2006年3月.
88.	木下崇司, Lepp Zsolt, 河合慶親, 寺尾純二, 中馬寛 : 機能性食品設計のためのフラボノイドデータベース構築, 2006年度日本農芸化学大会, 2006年3月.
89.	川和田美里, 山岸賢司, 寺前裕之, 中馬寛, 常盤広明 : HIV-1PR阻害薬のファーマコファアに関する理論的研究, 第24回メディシナルケミストリーシンポジウム, 2005年11月.
90.	Lepp Zsolt, 木下崇司 and Hiroshi Chuman : Screening for New Antidepressant Leads of Multiple Activities by Support Vector Machines, 第33回構造活性相関シンポジウム, Nov. 2005.
91.	Xiangli Liu, 田中秀治, 山内あい子, Bernard Testa, 中馬寛 : Determination of lipophilicity by reversed-phase high-performance liquid chromatography (RP-HPLC), 第33回構造活性相関シンポジウム, 2005年11月.
92.	小林進一, 坂本久美子, 山内あい子, 中馬寛 : Support Vector Machine 手法に基づく薬物催奇形性リスク予測の試み, 第33回構造活性相関シンポジウム, 2005年11月.
93.	日比野有紀, 坂本久美子, 小林進一, 木原勝, 中馬寛, 山内あい子 : 薬物の胎盤通過性と母乳移行性予測-ClinicalQSAR (3), 第33回構造活性相関シンポジウム, 2005年11月.
94.	糸川大祐, 村上良真, 西岡大貴, 福島淳冶, 山内あい子, 中馬寛 : CYP2B, 3Aおよび51とアゾール系化合物との結合相互作用の解析, 第33回構造活性相関シンポジウム, 2005年11月.
95.	小田木郷, 吉田達貞, 中馬寛 : HIV-1 Proteaseと環状尿素系阻害薬の分子軌道法による相互作用解析(3), 第33回構造活性相関シンポジウム, 2005年11月.
96.	吉田達貞, 中馬寛 : ACE-阻害薬複合体の分子軌道法による相互作用解析, 日本コンピュータ化学会2005秋季年会, 2005年10月.
97.	日比野有紀, 坂本久美子, 小林進一, 木原勝, 中馬寛, 山内あい子 : QSARによるヒトにおける薬物の胎盤通過性と母乳移行性予測:Clinical QSARの試み, 日本コンピュータ化学会2005秋季年会, 2005年10月.
98.	坂本久美子, 中田栄子, 佐々木幹夫, ガイベアハマドアンマール, 中馬寛, 山内あい子 : 医薬品安全性情報コミュニティの構築-薬物催奇形性情報の共有に向けて-, 日本コンピュータ化学会2005秋季年会, 2005年10月.
99.	Zsolt Lepp, 中馬寛 : Linking Molecular Simulations and Classical QSAR Analysis of Protein-ligand Complexes, 日本コンピュータ化学会2005秋季年会, 2005年10月.
100.	小林進一, 坂本久美子, Zsolt Lepp, 山内あい子, 中馬寛 : Support Vector Machine を用いたヒトにおける薬物催奇形性予測の試み, 日本コンピュータ化学会2005秋季年会, 2005年10月.
101.	木下崇司, Lepp Zsolt, 河合慶親, 寺尾純二, 中馬寛 : 機能性食品設計のためのフラボノイドデータベース構築, 2006年度日本農芸化学大会, 2005年2月.
102.	坂本久美子, 神部順子, 中田栄子, 佐々木幹夫, 後藤尋規, 中馬寛, 山内あい子 : 医薬品安全性情報コミュニティの構築にむけた「妊娠と薬」に関する意識調査 -薬剤師,薬学生,研究者の場合-, 第27回情報化学討論会, 2004年12月.
103.	白井睦子, 木下崇司, 中馬寛, 寺尾純二 : 神経細胞モデルPC12培養細胞の酸化ストレスに対するケルセチン代謝物の作用, 第9回日本フードファクター学会(JSoFF), 2004年12月.
104.	Liu Xiangli, 田中秀治, 中馬寛 : 疎水性評価を目的とした逆相高速液体クロマトグラフィーの構造-保持値の定量的相関解析, 第32回構造活性相関シンポジウム, 2004年11月.
105.	田中秀治, Xiangli Liu, 川端大地, 中馬寛, 山上知佐子 : 段階的流量比法/非相分離吸光光度検出による揮発性物質の配分係数の測定, 第45回フローインジェクション分析講演会, 2004年11月.
106.	Lepp Zsolt and Hiroshi Chuman : Investigating the links between traditional QSAR approach and molecular level simulations of Papainligand binding., 第32回構造活性相関シンポジウム, Nov. 2004.
107.	Liu Xiangli, Hideji TANAKA and Hiroshi Chuman : Quantitative structure-retention relationships on special RP-HPLC stationary phases used for lipophilicity measurement, 第32回構造活性相関シンポジウム, Nov. 2004.
108.	日比野有紀, 藤原崇, 小林進一, 木原勝, 坂本久美子, 山内あい子, 中馬寛 : 薬物の胎盤通過性と母乳移行性のQSAR解析-ClinicalQSAR(2), 第32回構造活性相関シンポジウム, 2004年11月.
109.	吉田達貞, 小田木郷, 中馬寛 : HIV-1 protase とcyclic urea系化合物の相互作用解析とQSAR, 第32回構造活性相関シンポジウム, 2004年11月.
110.	糸川大祐, 村上良真, 山内あい子, 中馬寛 : CYP2Bおよび3Aとアゾール系化合物との結合相互作用の解析, 第32回構造活性相関シンポジウム, 2004年11月.
111.	浜田道昭, 稲垣祐一郎, 中馬寛 : Grid技術とXMLデータベースを用いた創薬プラットフォームの構築とその応用, 第32回構造活性相関シンポジウム, 2004年11月.
112.	日比野有紀, 藤原崇, 小林進一, 坂本久美子, 木原勝, 山内あい子, 中馬寛 : 薬物の胎盤通過性に関する情報化学的解析, CBI学会 2004年大会, 2004年7月.
113.	中馬寛 : 医薬品分子情報をコンピューターで扱うには, JST·社会技術システムシンポジウム, 2004年6月.
114.	中馬寛 : From Classical to Structure Based 3D QSAR of Anti-Fungal Compounds(P450阻害剤の古典的QSARから"Structure Based 3D QSAR"解析へ), 第242回CBI学会研究講演会, 2004年5月.
115.	浜田道昭, 稲垣祐一郎, 中馬寛 : DrugMLとGrid創薬, 日本コンピュータ化学会 2004春季年会, 2004年5月.
116.	佐藤百合恵, 相川聖一, 松澤史子, 土居洋文, 吉田達貞, 中馬寛, 門田佳人, 桑原淳, 伊藤孝司 : ヒトカテプシンA(酸性セリンカルボキシペプチダーゼ)特異的阻害剤の分子デザイン, 日本薬学会第124年会, 2004年3月.
117.	田中秀治, 村田武史, 中馬寛, 山上知佐子 : Flow ratiometry．原理および分配係数log P，酸解離定数pKa測定への応用, 日本薬学会第 124年会, 2004年3月.
118.	藤原崇, 日比野有紀, 木原勝, 山内あい子, 中馬寛 : QSAR手法を用いた薬物のヒト母乳移行性予測, 日本薬学会第124年会, 2004年3月.
119.	糸川大祐, 村上良真, 山内あい子, 中馬寛 : チトクロームP450とアゾール系抗真菌薬との結合相互作用の解析, 日本薬学会第124年会, 2004年3月.
120.	山内あい子, 中馬寛 : これからの医薬品情報学:医薬情報コミュニティの構築とClinical-QSARの試み, 日本薬学会第124年会(大阪), 2004年3月.
121.	森充史, 山上知佐子, 赤松美紀, 藤田稔夫, 田中秀治, 中馬寛 : 分配係数log Pの非経験的予測(4):ペプチドへの適用, 第31回構造活性相関シンポジウム, 2003年11月.
122.	藤原崇, 日比野有紀, 木原勝, 山内あい子, 中馬寛 : 薬物の母乳移行性の定量的構造活性相関解析ーClinical QSARの試みー, 第31回構造活性相関シンポジウム, 2003年11月.
123.	吉田達貞, 佐藤百合恵, 林良雄, 伊藤孝司, 中馬寛 : リソソーム病に関与するCathepsin Aとその阻害剤間の相互作用様式の解析, 第31回構造活性相関シンポジウム, 2003年11月.
124.	菊池真美, 須藤敬一, 伊藤篤史, 熊沢智, 中馬寛 : チトクロームP450 14aデメチラーゼ(CYP51)の三次元モデリングとアゾール系殺菌剤メトコナゾールの構造活性相関, 第31回構造活性相関シンポジウム, 2003年11月.
125.	川和田美里, 山岸賢司, 寺前裕之, 中馬寛 : 動的コンフォメーション変化を考慮した抗HiV薬のQSAR解析, 第31回構造活性相関シンポジウム, 2003年11月.
126.	中馬寛, 吉田達貞, 村上良真, 中山尚史, 後藤仁志, 稲富雄一, 長嶋雲兵 : HIVープロテアーゼ(I)と阻害剤複合体の分子軌道法による解析, 第31回構造活性相関シンポジウム, 2003年11月.
127.	中馬寛 : Grid技術を用いた創薬プラットフォームの構築, CAC一泊研修会, 2003年10月.
128.	藤原崇, 日比野有紀, 木原勝, 山内あい子, 中馬寛 : 薬物の母乳移行性に関する解析と予測(2)-親水性化合物を含めた解析, CBI学会, 2003年9月.
129.	田中秀治, 小田梨紗, 橘貴寛, 中馬寛 : フィードバック制御流量比法による当量点の自動判定に基づく酸解離定数の測定, 日本分析化学会第52年会, 2003年9月.
130.	中馬寛 : Grid技術を用いた創薬プラットフォームの構築, グリッド協議会第3回ワークショップ, 2003年8月.
131.	森充史, 田中秀治, 中馬寛 : 分配係数log Pの非経験的予測(3):log Pを支配する因子の物理化学的解釈, 日本コンピュータ化学会2003春期年会, 2003年5月.
132.	橘貴寛, 有塚桐子, 田中秀治, 中馬寛 : フィードバック制御流量比法による弱酸の解離定数の測定-システムの改良-, 第64回分析化学討論会, 2003年5月.
133.	中馬寛 : バイオグリッド(シュミレーション+データベース), 第3回CCSEワークショップ「グリッドコンピューティング時代の生命情報学」, 2003年2月.
134.	田中秀治, 中馬寛, 有塚桐子 : フィードバック制御流量比法による弱酸の解離定数の測定, 第42回フローインジェクション分析講演会, 2002年11月.
135.	森充史, 田中秀治, 山上知佐子, 藤田稔夫, 中馬寛 : 分配係数log Pの非経験的予測(2):水素結合のlog Pへの影響, 第30回構造活性相関シンポジウム, 2002年11月.
136.	馮誠, 稲垣祐一郎, 西川武志, 長崎雲兵, 後藤仁志, 朴泰祐, 佐藤三久, 村上和彰, 中馬寛 : 超高速分子計算を用いる生体関連分子の活性·機能予測システム(3)-HIV-プロテアーゼ阻害剤の解析への応用, 第30回構造活性相関シンポジウム, 2002年11月.
137.	山内あい子, 藤原崇, 木原勝, 中馬寛 : 薬物催奇形性試用データベースの紹介, CBI学会第3回大会, 2002年9月.
138.	中馬寛, 馮誠, 稲垣祐一郎, 西川武志, 長嶋雲兵, 後藤仁志, 朴泰祐, 佐藤三久 : Gridを用いた創薬プラットフォームの構築, 2002年応用数理学会年会, 2002年9月.
139.	橘貴寛, 有塚桐子, 田中秀治, 中馬寛 : 流量比法に基づくクロロホルム/水分配係数の測定, 日本分析化学会第51年会講演, 2002年9月.
140.	有塚桐子, 橘貴寛, 田中秀治, 中馬寛 : 流量比法に基づく各種平衡定数の決定, 日本分析化学会第51年会講演, 2002年9月.
141.	高橋正明, 志田隆文, 熊沢智, 狩野保, 中馬寛 : 受容体P450構造に基づいたアゾール系殺菌剤の構造活性相関-受容体モデリングとメトコナゾールとの相互作用-, 日本農薬学会年会, 2002年4月.
142.	長尾善光, 飯盛均, 本城崇, 中馬寛, 後藤了, 佐野茂樹, 城始勇 : 分子内非結合性S---Halogen (F, Cl, Br) 相互作用を有する新規複素環化合物の合成; 構造特性及び抗腫瘍活性, 日本薬学会第122年会, 2002年3月.
143.	中馬寛 : 定量的構造活性相関と分子情報科学から新しい創薬プラットフォームの構築に向けて, 筑波大学計算物理学研究センター学術講演会, 2002年3月.
144.	中馬寛, 山内あい子 : 薬物催奇形性に関する双方向性成長型情報コミュニティの構築, CBI学会講演会, 2002年2月.
145.	中馬寛 : 定量的構造活性相関と分子情報科学から新しい創薬プラットフォームの構築に向けて, CBI学会講演会, 2002年2月.
146.	田中秀治, 橘貴寛, 有塚桐子, 山本優子, 中馬寛 : 流量比法に基づくフェノール置換体の分配係数の測定, 日本分析化学会第50年会, 2001年11月.
147.	有塚桐子, 橘貴寛, 田中秀治, 中馬寛 : 連続フロー分析法によるフェノール置換体の分配係数の測定, 第29回構造活性相関シンポジウム, 2001年11月.
148.	山本優子, 有塚桐子, 田中秀治, 中馬寛 : 体積比変化を利用したフラスコ振とう法による分配係数の測定, 第29回構造活性相関シンポジウム, 2001年11月.
149.	森充史, 田中秀治, 中馬寛 : 分配係数logPの非経験的予測, 第29回構造活性相関シンポジウム, 2001年11月.
150.	橘貴寛, 山本優子, 田中秀治, 中馬寛 : 連続フロー分析法(流量比法)に基づく分配係数の測定, 第29回構造活性相関シンポジウム, 2001年11月.
151.	石井真吾, 山内あい子, 木原勝, 中馬寛, 寺田弘 : 薬物催奇形性試用データベースシステムの構築, 第24回情報化学討論会, 2001年11月.
152.	山内あい子, 石井真吾, 木原勝, 中馬寛, 寺田弘 : 成長型薬物催奇形性情報コミュニティの構築, 第24回情報化学討論会, 2001年11月.
153.	後藤了, 小暮健太朗, 安部一豊, 堀均, 中馬寛, 赤須通範, 寺田弘 : Cepharanthineの立体構造と非Phenol型Radical消去活性, 第29回構造活性相関シンポジウム, 2001年11月.
154.	中馬寛 : 3D-QSARの実際と限界, 2001構造活性相関講習会, 2001年10月.
155.	山内あい子, 中馬寛 : 薬物催奇形性に関する成長型情報コミュニティの構築, 第10回ヒューマンサイエンス総合研究セミナー「医薬品開発における毒性への新しいアプローチ」-計算毒性学·マイクロアレイ·上市後の副作用,相互作用の把握-, 2001年7月.
156.	山内あい子, 中馬寛 : 薬物催奇形性に関する双方向性成長型情報コミュニティの構築, JAPIC部長会議, 2001年6月.
157.	長尾善光, 飯盛均, 前田知子, 中馬寛, 後藤了, 佐野茂樹, 城始勇 : 分子内非結合性相互作用を有する新規複素環化合物の合成; 構造特性及び反応性, 日本薬学会第121年会, 2001年3月.
158.	後藤了, 小暮健太朗, 中馬寛, 赤須通範, 寺田弘 : 柔らかいCepharanthineと堅いTetrandrineのラジカル消去活性, 日本薬学会第121年会, 2001年3月.
159.	田中秀治, 松村仁美, 中馬寛 : 流量比法に基づく分配係数の測定, 第38回フローインジェクション分析研究会, 2000年11月.
160.	後藤了, 増井美由紀, 白水真貴, 枡田恭子, 中馬寛, 寺田弘 : 表面プラスモン共鳴センサーを用いたConcanavalin Aの単糖誘導体分子認識の解析, 第28回構造活性相関シンポジウム, 2000年11月.
161.	長尾善光, 飯森均, 中馬寛, 後藤了, 平田晃陰, 佐野茂樹, 城始勇 : 非結合性S---X (X＝O, S) 相互作用を有する新規有機硫黄化合物の合成とその構造特性, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
162.	清邦明, 後藤了, 中馬寛 : 赤血球グルコーストランスポータのコンフォメーション変化におけるプロテアーゼ感受性の変化, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
163.	佐藤洋一郎, 後藤了, 中馬寛 : グルコーストランスポータ阻害剤のプロテアーゼ作用に対する影響, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
164.	白水真貴, 後藤了, 中馬寛 : 単糖の平衡反応を利用したConcanavalin Aによるリガンドコンフォメーション認識の解析, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
165.	増井美由紀, 後藤了, 中馬寛 : 表面プラスモン共鳴センサーを用いたレクチンに結合する糖関連物質の立体構造の類似性, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
166.	後藤了, 枡田恭子, 増井美由紀, 白水真貴, 中馬寛, 寺田弘 : 表面プラスモン共鳴センサーBiacoreによる生体高分子結合阻害剤スクリーニング法と活性開発手法の開発, 第39回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 2000年10月.
167.	中馬寛 : 薬物分子の3次元構造に着目したアプローチの実際·限界·新しい試み, CACフォーラム研修会, 2000年10月.
168.	中馬寛 : 創薬と計算化学，情報化学, 日本応用物理学会2000, 2000年10月.
169.	中馬寛 : ボロノイ多面体を利用した3D-QSAR等とその応用, CBI研究講演会, 2000年10月.
170.	石井真吾, 山内あい子, 木原勝, 中馬寛, 寺田弘 : 双方向性薬物催寄性データベース·システム構築の試み, 第23回情報化学討論会, 2000年10月.
171.	清邦明, 佐藤洋一郎, 後藤了, 中馬寛 : グルコーストランスポーターの分子認識:種々の糖を用いた結合強度解析, 第28回構造活性相関シンポジウム, 2000年10月.
172.	後藤了, 増井美由紀, 白水真貴, 枡田恭子, 中馬寛, 寺田弘 : 表面プラズモン共鳴センサーを用いたConacavalinAの単糖誘導体の分子認識の解析, 第28回構造活性相関シンポジウム, 2000年10月.
173.	唐沢真美, 伊藤篤史, 熊沢智, 新関考高, 最勝寺俊英, 中馬寛 : アゾール系殺菌剤メトコナゾール，イプコナゾール誘導体の構造活性相関 -水酸基の役割 -, 第28回構造活性相関シンポジウム, 2000年10月.
174.	田中秀治, 中馬寛 : フロー分析法(流量比)に基づく分配係数の測定, 第28回構造活性相関シンポジウム, 2000年10月.
175.	中馬寛, 馮誠, 岡島伸之, 稲垣祐一郎, 大谷泰昭, 長嶋雲兵, 村上和彰 : 超高速分子計算を用いる生体関連分子の活性·機能予測システム(1)-分子の3次元構造記述子とQSAR-, 第28回構造活性相関シンポジウム, 2000年10月.
176.	長尾善光, 飯森均, 後藤了, 中馬寛, 佐野茂樹, 城始勇 : 分子内非結合性相互作用が期待される有機硫黄化合物の合成と構造特性, 第18回有機合成化学夏期大学, 2000年8月.
177.	長尾善光, 飯森均, 中馬寛, 後藤了, 平田晃陰, 佐野茂樹, 城始勇 : 非結合性相互作用を基盤とする回転; 幾何; 互変異性体が可能な複素環化合物の優先構造, 日本薬学会第120年会, 2000年3月.
178.	伊藤篤史, 熊沢智, 新関考高, 最勝寺俊英, 唐沢真美, 中馬寛 : トリアゾリルメチルシクロペンタノール誘導体の構造活性相関-水酸基の役割-, 日本農薬学会第25回大会, 2000年3月.
179.	後藤了, 小暮健太朗, 中馬寛, 赤須通範, 寺田弘 : セファランチンノラジカル消去活性と化学構造のゆらぎ, 日本薬学会120年会, 2000年3月.
180.	Hiroshi Chuman, Mami Karasawa, Mikio Sasaki, Umpei Nagashima, Keiichiro Nishimura and Toshio Fujita : A Novel Three-Dimensional Quantitative-Structure Activity Relationships Procedure,Voronol Field Analysis and Its Applications Synthetic Phrethroids, 情報計算化学生物学会ミレニアムシンポジウム, 2000.
181.	長尾善光, 飯森均, 後藤了, 平田晃陰, 佐野茂樹, 中馬寛 : 非結合性S---X (X=S,O,Br,π) 相互作用が期待される新規複素環化合物の合成とその構造特性, 第26回ヘテロ原子化学討論会, 1999年12月.
182.	後藤了, 清邦明, 吉田千代美, 中馬寛, 堀均, 寺田弘 : 赤血球グルコース透過担体阻害剤の構造活性相関, メディシナルケミストリシンポジウム, 1999年11月.
183.	後藤了, 三浦美由紀, 枡田恭子, 中馬寛, 寺田弘 : 表面プラズモン共鳴センサーを用いた糖結合タンパク質の結合活性の解析, 第27回構造活性相関シンポジウム, 1999年11月.
184.	中馬寛, 後藤了, 唐沢真美, 佐々木幹夫, 長崎雲兵, 西村勁一郎, 藤田稔夫 : ピレスロイド系化合物の構造類似性とQSAR, 第27回構造活性相関シンポジウム, 1999年11月.
185.	清邦明, 吉田千代美, 後藤了, 中馬寛 : グルコース輸送単体の分子認識:プロテアーゼによる糖の結合強度解析, 第38回日本薬学会·日本病院薬剤師会中国四国支部学術大会, 1999年10月.
186.	後藤了, 中馬寛, 真島英司, 寺田弘 : トランスポーターを介する物質輸送機構:ループの協調スウィングによるミトコンドリアATP/ADP輸送担体の機能発現, 第15回日本DDS学会, 1999年7月.
187.	後藤了, 小暮健太朗, 中馬寛, 寺田弘, 赤須通範 : 大環状 tetrahydroisoquinoline誘導体の構造とラジカル消去活性の相関, 日本薬学会第119大会, 1999年3月.
188.	中馬寛, 伊藤篤史, 最勝寺俊英, 熊沢智 : 殺菌剤メトコナゾールの分子設計と3次元定量的構造活性相関解析(3D-QSAR), 日本農薬学会第23回大会シンポジウム特別講演, 1998年3月.

その他・研究会:

1.	中馬寛 : 計算創薬の基礎, 「企業を牽引する計算科学高度技術者の育成」第一回シミュレーションスクール, 2010年10月.
2.	中馬寛 : QSARの最前線, 平成21年度「生命情報科学技術者養成コース創薬インフォマティクス特別講義(2)」, 2009年8月.
3.	中馬寛 : FMO法による亜鉛含有タンパク質阻害剤の定量的構造活性相関解析, CREST-FMO 2009研究会, 2009年3月.
4.	中馬寛 : 新しいQSARの構築を目指して, 2008年度第2回CACフォーラムセミナー, 2009年3月.
5.	長岡和也, 吉田達貞, 中馬寛 : 非経験的分子軌道法を用いた相互作用解析に基づく置換基の電子的効果の理論的考察, 第2回分子科学討論会, 2008年9月.
6.	中馬寛, 吉田達貞 : HIV-1プロテアーゼ-阻害剤複合体の分子軌道法計算に基づくQSAR, 2007年度エミール研究会セミナー, 2008年4月.

特許:

1.	伊藤孝司, 中馬寛, 林良雄, 飯島希昌子 : 新規なカテプシンA阻害剤, 特願2003-382713, .

科学研究費補助金 (KAKEN Grants Database @ NII.ac.jp)

LERE-QSAR法による薬物・タンパク質相互作用エネルギーの超精密予測 (2) (研究課題/領域番号: 15K07888 )
自由エネルギー変化の線形表現による薬物・タンパク質相互作用エネルギーの超精密予測 (研究課題/領域番号: 24590051 )
疎水相互作用を取り入れた薬物分子-タンパク質の相互作用の理論・計算解析と応用 (研究課題/領域番号: 20590036 )
分配係数logPの理論解析およびその薬物分子-タンパク質相互作用解析への応用 (研究課題/領域番号: 18590034 )
医薬品安全性情報コミュニティ・知的共有基盤の活用と薬学部情報薬局教育研究への応用 (研究課題/領域番号: 17590126 )
医薬情報コミュニティ中核としての薬学部情報薬局の立ち上げと教育研究への活用 (研究課題/領域番号: 15659039 )
薬物設計のための疎水相互作用場の構築 (研究課題/領域番号: 14572094 )
流量化法に基づく薬物等の分配係数測定システムの開発 (研究課題/領域番号: 14540560 )
生体による薬物認識の動的変化を考慮した分子設計法の開発 (研究課題/領域番号: 11672215 )
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名誉教授 : 中馬寛

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名誉教授 : 中馬 寛

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科学研究費補助金 (KAKEN Grants Database @ NII.ac.jp)

名誉教授 : 中馬寛