基本信息
王任小  男  博导  中国科学院上海有机化学研究所
电子邮件: wangrx@mail.sioc.ac.cn
通信地址: 上海市零陵路345号
邮政编码: 200032

研究领域

以分子模拟、生物信息学和化学信息学为手段,研究生物大分子的结构和功能以及有机小分子与生物大分子的相互作用。 

发展和完善药物分子设计的理论和方法。 

选择与重大疾病过程相关的生物大分子为靶标,综合运用分子模拟、化学合成以及生物学实验方法发展可以有效调节生物靶标活性的有机小分子化合物。

招生信息

   
招生专业
070303-有机化学
070321-化学生物学
招生方向
药物分子设计
化学生物学
生物物理有机

教育背景

1994-09--1999-07   北京大学化学学院物理化学研究所   理学博士
1989-09--1994-07   北京大学化学学院   理学学士

工作经历

   
工作简历
2005-08~现在, 中国科学院上海有机化学研究所, 研究员
2001-09~2005-07,美国密西根大学医学院, 助理研究员
2000-09~2001-08,美国乔治敦大学癌症中心, 博士后
1999-09~2000-08,美国加州大学洛杉矶分校化学系, 博士后
社会兼职
2014-01-01-2018-12-31,中科院上海分院侨联, 秘书长

教授课程

物理有机化学

出版信息

   
发表论文
(1) Screening of Small-Molecule Inhibitors of Protein–Protein Interaction with Capillary Electrophoresis Frontal Analysis, Anal. Chem., 2016, 通讯作者
(2) Current Experimental Methods for Characterizing Protein-Protein Interactions, ChemMedChem, 2016, 通讯作者
(3) AutoT&T v.2: An Efficient and Versatile Tool for Lead Struc-ture Generation and Optimization, J. Chem. Inf. Model., 2016, 通讯作者
(4) Efficient synthesis of rottlerin and its two subunits, Tetrahedron Lett., 2016, 通讯作者
(5) PDB-wide Collection of Binding Data: Current Status of the PDBbind Database, Bioinformatics, 2015, 通讯作者
(6) Classification of Current Scoring Functions, J. Chem. Inf. Model. , 2015, 通讯作者
(7) Efficient synthesis of baicalin and its analogs, Tetrahedron Letters, 2015, 通讯作者
(8) Cross-Mapping of Protein-Ligand Binding Data between ChEMBL and PDBbind, Molecular Informatics, 2015, 通讯作者
(9) Mining the Characteristic Interaction Patterns on Protein-Protein Binding Interfaces, J. Chem. Inf. Model. , 2015, 通讯作者
(10) Development of a high-quality benchmark for scoring function assessment, SCIENTIA SINICA Chimica.(中国科学-化学), 2015, 通讯作者
(11) Open access databases in the field of drug discovery, SCIENTIA SINICA Chimica (中国科学-化学), 2015, 通讯作者
(12) Comparative Assessment of Scoring Functions on an Updated Benchmark: I. Compilation of the Test Set, J. Chem. Inf. Model. , 2014, 通讯作者
(13) Comparative Assessment of Scoring Functions on an Updated Benchmark: II. Evaluation Methods and General Results, J. Chem. Inf. Model. , 2014, 通讯作者
(14) Development of 3-Phenyl-N- (2-(3-phenylureido)ethyl)-thiophene-2-sulfonamide Compounds as Inhibitors of Antiapoptotic Bcl-2 Family Proteins, ChemMedChem, 2014, 通讯作者
(15) Identification of Small Molecule Sphingomyelin synthase inhibitors, Eur. J. Med. Chem., 2014, 通讯作者
(16) De novo Design, Synthesis and Evaluation of Benzylpiperazine Derivatives as Highly Selective Binders of Mcl-1, ChemMedChem, 2013, 通讯作者
(17) Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins, ChemMedChem, 2013, 通讯作者
(18) Probing the Key Interactions Between Human Atg5 and Atg16 Proteins: A Prospective Application of Molecular Modelling, ChemMedChem, 2013, 通讯作者
(19) Characterization of the Stereochemical Structures of 2H-thiazolo[3,2-a]-Pyrimidine Compounds and Their Binding Affinities to Anti-Apoptotic Bcl-2 Family Proteins, ChemMedChem, 2013, 通讯作者
(20) Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications, ChemMedChem, 2013, 通讯作者
(21) Mining the Characteristic Interaction Patterns on Protein-Protein Binding Interfaces, J. Chem. Inf. Model., 2013, 通讯作者
(22) Theoretical Analysis of Fas Ligand-Induced Apoptosis with an Ordinary Differential Equation Model, Molecular Informatics, 2012, 通讯作者
(23) Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful, J. Chem. Inf. Model., 2011, 通讯作者
(24) Discovery and Development of 2H-thiazolo[3,2-a]pyrimidine Derivatives as General Inhibitors of Bcl-2 Family Proteins, ChemMedChem, 2011, 通讯作者
(25) Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc, J. Chem. Theory Comput., 2010, 通讯作者
(26) A Knowledge-Based Strategy for Improving the Accuracy of Scoring Functions in Binding Affinity Prediction, BMC Bioinformatics, 2010, 通讯作者
(27) Synthesis and Anti-tumor Activities of Methyl 2-O-Aryl-6-O-Aryl-D-Glucopyranosides, Bioorg. Med. Chem. Lett., 2010, 通讯作者
(28) Evaluation of the Performance of Four Molecular Docking Programs on a Diverse Set of Protein-Ligand Complexes, J. Comp. Chem., 2010, 通讯作者
(29) A Statistical Survey on the Binding Constants of Covalently Bound Protein-Ligand Complexes, Mol. Informatics, 2010, 通讯作者
(30) Synthesis and conformational analysis of D-2-deoxy-2,2-difluoro-4-dihydro-4-thionucleosides, Org. Biomol. Chem., 2010, 第 3 作者
(31) Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations, J. Mol. Model., 2010, 通讯作者
(32) Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes, J. Chem. Inf.Model. , 2010, 通讯作者
(33) Comparative Assessment of Scoring Functions on a Diverse Test Set,  J. Chem. Inf. Model., 2009, 通讯作者
(34) Interpretation of the Binding Affinities of PTP1B Inhibitors with the MM-GB/SA method and the X-Score Scoring Function, J. Chem. Inf. Model., 2009, 通讯作者
(35) Rational Design of Tamiflu Derivatives Targeting at the Open Conformation of Neuraminidase Subtype 1, J. Mol. Graph. Model., 2009, 通讯作者
(36) Automatic Identification of Antibodies in the Protein Data Bank, Chinese Journal of Chemistry, 2009, 通讯作者
(37) Theoretical approaches to the prediction of the biological targets of small-molecular compounds based on chemogenomic information, Chinese Bulletin of Life Sciences, 2009, 通讯作者
(38) Hydrogen bonding-mediated foldamer-bridged zinc porphyrin-C60 dyads: ideal face-to-face orientation and tunable donor–acceptor interacion, Tetrahedron, 2009, 第 4 作者
(39) Intramolecular Six-Membered and Three-Center C-H-O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles, Cryst. Growth Des., 2009, 第 3 作者
(40) Geometrical Preferences of the Hydrogen Bonds on Protein-Ligand Binding Interface Derived from Statistical Surveys and Quantum Mechanics Calculations, J. Chem. Theory Comput., 2008, 通讯作者
(41) Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists, J. Mol. Model., 2008, 通讯作者
(42) Foldamer Organogels: A Circular Dichroism Study of Glucose-Mediated Dynamic Helicity Induction and Amplification, J. Am. Chem. Soc., 2008, 第 4 作者
(43) The domain responsible for sphingomyelin synthase (SMS) activity, Biochimica et Biophysica Acta-Molecular and Cell Biology of Lipids, 2008, 第 3 作者
(44) Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge, J. Chem. Inf. Model., 2007, 通讯作者
(45) Automatic Perception of Organic Molecules Based on Essential Structural Information, J. Chem. Inf. Model, 2007, 通讯作者
(46) I-SOLV: A new surface-based empirical model for computing solvation free energies, J. Mol. Graph. Model., 2007, 通讯作者
(47) Hydrogen bonding-driven elastic bis(zinc)porphyrin receptors for neutral and cationic electron-deficient guests with a sandwich-styled complexing pattern, Tetrahedron Lett., 2007, 第 4 作者
(48) Diastereomeric Recognition of Chiral Foldamer Receptors for Chiral Glucoses, Org. Lett., 2007, 通讯作者
(49) Analysis of ligand-bound water molecules in high-resolution crystal structures of protein-ligand complexes, J. Chem. Inf. Model., 2007, 第 2 作者
(50) A novel Bcl-2 small molecule inhibitor 4-(3-methoxy-phenylsulfannyl)-7-nitro-benzofurazan-3-oxide (MNB)-induced apoptosis in leukemia cells, Annals. Hematology, 2007, 通讯作者
(51) A Computational Analysis of the Binding Affinities of FKBP12 Inhibitors Using the MM-PB/SA Method, Proteins, 2006, 通讯作者
(52) Total Synthesis of Clavepictines A and B and Pictamine, Org. Lett., 2006, 第 4 作者
(53) Structure-Based Design of Potent Small-Molecule Inhibitors of Anti-Apoptotic Bcl-2 Proteins, J. Med. Chem., 2006, 第 4 作者
(54) M-Score: A Knowledge-Based Potential Scoring Function Accounting for Protein Atom Mobility, J. Med. Chem., 2006, 第 2 作者
(55) The PDBbind Database: Methodologies and Updates, J. Med. Chem., 2005, 第 1 作者
(56) A Systematic Analysis of the Effect of Small-Molecule Binding on Protein Flexibility of the Ligand-Binding Sites,  J. Med. Chem. , 2005, 第 2 作者
(57) A low-molecular-weight compound discovered through virtual database screening inhibits Stat3 function in breast cancer cells, Proc. Natl. Acad. Sci., 2005, 第 2 作者
(58) Breast cancer cells can evade apoptosis-mediated selective killing by a novel small molecule inhibitor of Bcl-2, Cancer Research, 2004, 第 3 作者
(59) The PDBbind Database: Collection of Binding Affinities for Protein-Ligand Complexes with Known Three-Dimensional Structures, J. Med. Chem. , 2004, 第 1 作者
(60) Development and optimization of a binding assay for the XIAP BIR3 domain using fluorescence polarization, Analytical Biochemistry, 2004, 第 2 作者
(61) Structure-based method for analyzing protein-protein interfaces, J. Mol. Model., 2004, 第 2 作者
(62) An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes, J. Chem. Inf. Comput. Sci. , 2004, 第 1 作者
(63) Comparative Evaluation of Eleven Scoring Functions for Molecular Docking, J. Med. Chem., 2003, 第 1 作者
(64) Theoretical Elucidation of Kinetic and Thermodynamic Control of Radical Addition Regioselectivity, J. Am. Chem. Soc., 2003, 第 2 作者
(65) Further development and validation of empirical scoring functions for structure-based binding affinity prediction, J. Comput.-Aided Mol. Des. , 2002, 第 1 作者
(66) New method to analyze protein-protein interaction interface, Acta Phys.-Chim. Sinica , 2002, 第 2 作者
(67) How does consensus scoring work for virtual library screening. An idealized experiment, J. Chem. Inf. Comput. Sci., 2001, 第 1 作者
(68) Quantitative Calculation of Antibody-Antigen Binding: Steroid-DB3 Binding Energies by the Linear Interaction Energy Method, J. Org. Chem., 2001, 第 2 作者
(69) Quinoline-4-acetamides as sPLAB2B Inhibitors, Bioorgan. and Med. Chem. Lett., 2001, 第 3 作者
(70) Structure-based design and synthesis of novel type quinoline as secretory PLA(2) inhibitors, Acta Phys.-Chim. Sinica, 2001, 第 4 作者
(71) Shape Complementarity, Binding Site Dynamics, and Transition State Stabilization: A Theoretical Study of Diels-Alder Catalysis by Antibody 1E9, ChemBioChem, 2000, 第 3 作者
(72) LigBuilder: A Multiple-Purposed Program for Structure-Based Drug Design, J. Mol. Model., 2000, 第 1 作者
(73) Calculating Partition Coefficients by Atom-Additive Method, Perspective in Drug Discovery and Design, 2000, 第 1 作者
(74) Exploring the Conformational Diversity of Loops on Conserved Frameworks, Protein Eng., 1999, 第 3 作者
(75) Calculating Partition Coefficients of Peptides by the Addition Method, J. Mol. Model. , 1999, 第 2 作者
(76) Calculating Partition Coefficients of Peptides by Amino Acid Addition Model, Acta Phys.-Chim. Sinica, 1999, 第 2 作者
(77) Phase separation and crystallization in mixed monolayers of FC and HC surfactants, Colloids and Surfaces A, 1999, 第 3 作者
(78) SCORE: A New Empirical Method for Structure-Based Estimation of Binding Affinities, J. Mol. Model., 1998, 第 1 作者
(79) All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis, J. Mol. Model., 1998, 第 1 作者
(80) Estimating the Binding Affinities for Enzyme-Ligand Complexes,  Acta Phys.-Chim. Sinica, 1998, 第 1 作者
(81) Studying the Structure-Affinity Relationship of Thrombin Inhibitors, Acta Phys.-Chim. Sinica, 1998, 第 1 作者
(82) Studying the Structure-Affinity Relationship of Indole-Based Inhibitors for Phospholipase A2, Acta Phys.-Chim. Sinica, 1998, 第 1 作者
(83) Role of Compound Orientation in CoMFA Studies, Acta Phys.-Chim. Sinica, 1998, 第 1 作者
(84) A New Atom-Additive Method for Calculating Partition Coefficients, J. Chem. Inf. Comput. Sci., 1997, 第 1 作者
(85) 3D-QSAR and Pharmacophore Modeling of Growth Hormone Secretagogues, Acta Phys.-Chim. Sinica, 1997, 第 2 作者
(86) A New Method for Calculating Partition Coefficients of Organic Compounds, Acta Phys.-Chim. Sinica, 1997, 第 1 作者
(87) RASSE: A new Method for Structure-Based Drug Design, J. Chem. Inf. Comput. Sci., 1996, 第 2 作者
(88) A New Model for Calculating logP for Organic Compounds, Acta Phys.-Chim. Sinica, 1994, 第 2 作者
发表著作
   

科研活动

   
科研项目
( 1 ) 基于Bcl-2家族蛋白-蛋白相互作用网络研究的多靶标抗肿瘤活性化合物, 主持, 国家级, 2015-01--2019-12
( 2 ) 发展靶向ATG5-ATG16蛋白-蛋白相互作用的自吞噬抑制剂, 主持, 国家级, 2015-01--2018-12
( 3 ) 发展评价蛋白-配体相互作用打分函数的方法体系, 主持, 国家级, 2017-01--2020-12
( 4 ) 蛋白质机器与配体分子结合过程热力学和动力学参数的计算技术, 主持, 国家级, 2016-07--2021-06
参与会议
   

合作情况

   
项目协作单位
项目合作单位包括:中国科学院药物研究所、北京大学化学与分子工程学院、开拓者化学、辉瑞公司等等。

指导学生

已指导学生

程铁军  01  19132  

赵远  01  19132  

王艳玲  02  19132  

李勋  01  19132  

张兴龙  01  19132  

林赋  01  19132  

李嫣  01  19132  

李佳杰  02  19132  

李成克  02  19132  

周炳城  01  19132  

石志敏  01  19132  

周天韡  02  19132  

徐耀春  02  19132  

史世成  02  19132  

赵志雄  01  19132  

杨成文  01  19132  

刘宇晨  02  19132  

田杰  02  63220  

现指导学生

刘杰  01  19132  

苏敏仪  02  67935  

王子禾  02  19131  

李杨峰  01  19132  

杨启帆  02  67935  

杜宇  01  67935  

专利与奖励

   
奖励信息
(1) Corwin Hansch Award, 特等奖, 其他, 2012
(2) 药明康德“生命化学研究奖”, 三等奖, 其他, 2010
(3) SCOPUS“青年科学之星”, 二等奖, 其他, 2010
(4) 中国药学会-施维雅青年药物化学, 一等奖, 研究所(学校), 2009
(5) 明治乳业生命科学奖, 三等奖, 其他, 2009
(6) Eli Lilly公司亚洲优秀, , 其他, 2009
(7) 上海市科委“浦江人才”奖, 一等奖, 市地级, 2006
专利成果
( 1 ) 一种噻唑联吡唑酮类化合物及其作为Bcl-2家族蛋白拮抗剂的应用, 发明, 2011, 第 1 作者, 专利号: ZL 2008-1-0041909.6
( 2 ) 一种噻唑并[3,2-a]嘧啶类化合物及其作为Bcl-2家族蛋白拮抗剂的应用, 发明, 2011, 第 1 作者, 专利号: ZL 2008-1-0041907.7
( 3 ) 2-芳基-6-芳基’-葡萄糖苷类化合物及其制备方法与应用, 发明, 2011, 第 1 作者, 专利号: ZL 2008-1-0041908.1
( 4 ) 一种葡萄糖苷类化合物的制备方法与应用, 发明, 2015, 第 1 作者, 专利号: ZL 2011-1-0334935.X
( 5 ) 芳香胺类衍生物或其类似物及其应用, 发明, 2014, 第 2 作者, 专利号: ZL 2009-1-0194423.0
( 6 ) 苯基唑环取代酰胺类化合物及其制备方法和用途, 发明, 2015, 第 1 作者, 专利号: ZL 2012-1-0129577.3
( 7 ) 苯基噻吩磺酰胺类化合物及其制备方法和用途, 发明, 2015, 第 1 作者, 专利号: ZL 2012-1-0179644.2
( 8 ) 螺环吲哚酮类化合物、制备方法、药物组合物及用途, 发明, 2015, 第 1 作者, 专利号: 201510834547.6