王任小 - 中国科学院上海有机化学研究所 - 生命有机化学国家重点实验室

个人简介

王任小，博士，中国科学院上海有机化学研究所研究员，博士生导师。1989年入学北京大学化学与分子工程学院，1994年获理学学士学位，1999年获理学博士学位，物理化学专业，师从唐有祺院士。1999-2005年先后在美国加州大学洛杉矶分校化学系和美国密西根大学医学院从事博士后研究以及任助理研究员。2005年加入上海有机化学研究所工作至今。该课题组主要从事分子靶向药物设计方面的研究，尤其擅长发展分子靶向药物设计中的新理论、新方法，代表工作有X-Score、AT&T、XLOGP等软件和PDBbind-CN数据库。这些成果自公开发布以来，在七十多个国家拥有6300余名注册用户，其中许多来自国际著名的大学、研究所以及大型医药公司，形成了广泛的国际影响。课题组亦注重在实践中应用分子靶向药物设计，近年来领导课题组综合运用分子设计、化学合成以及生物学研究手段，针对蛋白-蛋白相互作用等生物靶标开展工作，最终成功获得了多种类型的活性先导化合物。已在Acc. Chem. Res., J. Chem. Inf. Model., J. Chem. Theor. Comput., J. Med. Chem., Bioinformatics等学术刊物上发表论文110余篇，截止至2017年2月底发表论文合计被他引达5800余次，H指数为34。并以第一发明人身份获得国家发明专利授权和计算机软件著作权合计30多项。目前担任美国化学会旗下J. Chem. Inf. Model.杂志副主编以及多家国内外杂志编委。近年来曾先后获得国际化学信息学学会Corwin Hansch Award，中国药学会-施维雅”青年药物化学家奖”，药明康德“生命化学研究奖”等知名奖项。2017年获得国家自然科学基金委“国家杰出青年科学基金”资助。

研究领域

主要以分子模拟、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。 I. Develop advanced computational methods for drug design 1. Methods for discovering/building proper chemical structures for a given biological target. 2. Methods for predicting the binding affinities of small-molecules to their biological targets. 3. Methods for predicting the key physicochemical properties of organic compounds. 4. Methods for target elucidation based on biological phenotypes. II. Understand the functions of biological molecules/systems or the mechanisms of chemical biological events through molecular modeling III. Discover and develop small-molecule organic compounds which effectively regulate the functions of disease-relevant biological target molecules

近期论文

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2017 1. Suqing Zheng, Shaofang Xu, Guitao Wang, Qing Tang, Xiaonan Jiang, Zhanting Li, Yong Xu, Renxiao Wang * and Fu Lin* , "Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength", J. Chem. Inf. Model., 2017, DOI: 10.1021/acs.jcim.7b00022 [Full Text] 2. Yu Jiang, Fenghui Qian, Junjie Yang, Yingmiao Liu, Feng Dong, Chongmao Xu, Bingbing Sun, Biao Chen, Xiaoshu Xu, Yan Li, Renxiao Wang, Sheng Yang*, "CRISPR-Cpf1 assisted genome editing of Corynebacterium glutamicum", Nature Communications, 2017, 8: 15179. doi:10.1038/ncomms15179 [Full Text] 3. Liu, Zhihai; Su, Minyi; Han, Li; Liu, Jie; Yang, Qifan; Li, Yan; Wang, Renxiao *, "Forging the Basis for Developing Protein–Ligand Interaction Scoring Functions", Accounts of Chemical Research, 2017, 50 (2): pp 302-309. [Full Text] 4. Liu, Jie; Su, Minyi; Liu, Zhihai; Li, Jie; Li, Yan; Wang, Renxiao *, "Enhance the Performance of Current Scoring Functions with the Aid of 3D Protein-Ligand Interaction Fingerprints", BMC Bioinformatics., 2017, 18:343. [Full Text] 5. Yan Li, Minyi Su, Zhihai Liu, Jie Li, Jie Liu, Li Han, Renxiao Wang *, "Assessing Protein-Ligand Interaction Scoring Functions with the CASF-2013 Benchmark", Nature Protocols, 2017, In press. 2016 1. Yan Li, Zhixiong Zhao, Zhihai Liu and Renxiao Wang *, "AutoT&T v2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization", J. Chem. Inf. Model., 2016, 56(2), pp: 435-453. [Full Text] 2. Mi Zhou, Qing Li and Renxiao Wang *, "Current Experimental Methods for Characterizing Protein–Protein Interactions", ChemMedChem, 2016, 11(8), pp: 738-756. [Full Text] 3. Li, Y.-F.; Yu, B.; Wang, R.-X. *, "Efficient synthesis of rottlerin and its two subunits", Tetrahedron Lett., 2016, 57, 1856-1859. [Full Text] 4. Xu, M.; Liu, C.; Zhou, M.; Li, Q.; Wang, R. X.*; Kang, J. W.*, "Screening of Small-Molecule Inhibitors of Protein–Protein Interaction with Capillary Electrophoresis Frontal Analysis", Anal. Chem., 2016, 88(16), 8050-8057. [Full Text] 5. Chen, S.-G.; Zhao, Z.-X.; Jiang, X. N.; Wang, L.; Zhou, T.-Y.; Lu, C.; Zhao, X.;* Jiang, X.-K.; Ma, Y.-G.; Wang, R.-X.;* Li, Z.-T.*, "Temperature-Responsive Chiral (A)6B Supramolecular Cages Based on Conformational Preferences", Chem. Asian J., 2016, 11(4), 465-469. [Full Text] 6. Xu, X.-S.; Chen, J.; Wang, Q.-Z.; Duan, C. L.; Li, Y.; Wang, R.-X.; Yang, S., "Mutagenesis of Key Residues in the Binding Center of l-Aspartate-b-Semialdehyde Dehydrogenase from Escherichia coli Enhances Utilization of the Cofactor NAD(H)", ChemBioChem, 2016, 17(1), 56-64. [Full Text] 7. Chen, W.-Q.; Li, Y.; Li, J.; Wu, L.; Li, Y.; Wang, R.-X.; Deng, Z.-X.; Zhou, J.-H., "An unusual UMP C-5 methylase in nucleoside antibiotic polyoxin biosynthesis", Protein & Cell, 2016, 7(9), 673-683. [Full Text] 8. Li, S.; Shen, Q.-C.; Su, M.-Y.; Liu, X.-Y.; Lu, S.-Y.; Chen, Z.-J.; Wang, R.-X.; Zhang, J., "Alloscore: a method for predicting allosteric ligand-protein interactions", Bioinformatics, 2016, 32(10), 1574-1576. [Full Text] 9. Wang, X.-F.; Zhang, C.; Yan, X.-M.; Lan, B.; Wang, J.-Y.; Wei, C.-Y.; Cao, X.-X.; Wang, R.-X.; Zhou, T.; Zhou, M.; Liu, Q.-L.; Jiang, B.; Jiang, P.-F.; Kesari, S.; Lin, X.-J.; Guo, F., "A Novel Bioavailable BH3 Mimetic Efficiently Inhibits Colon Cancer via Cascade Effects of Mitochondria", Clinical Cancer Res., 2016, 22(6), 1445-1458. [Full Text] 10. Qing Li, Mi Zhou, Renxiao Wang*, "Small-Molecule Regulators of Autophagy as Potential Anti-cancer Therapy", Book chapter in Targeting Autophagy in Cancer Therapy, 2016, pp. 39-58. ISBN 978-3-319-42738-6, Springer. ed. Prof. Jin-Ming Yang. [Full Text] 2015 1. Zhihai Liu, Yan Li, Li Han, Jie Li, Jie Liu, Zhixiong Zhao, Wei Nie, Yuchen Liu and Renxiao Wang *, "PDB-wide Collection of Binding Data: Current Status of the PDBbind Database ", Bioinformatics, 2015, 31 (3): 405-412. [Full Text] 2. Jie Liu and Renxiao Wang *, "Classification of Current Scoring Functions", J. Chem. Inf. Model. 2015, 55, 475-482. [Full Text] 3. Yang-Feng Li, Biao Yu, Jian-Song Sun, Renxiao Wang *, "Efficient synthesis of baicalin and its analogs", Tetrahedron Letters. 2015, 56 (24), 3816-3819. [Full Text] 4. Zhihai Liu, Jie Li, Jie Liu, Yuchen Liu, Wei Nie, Han Li, Yan Li and Renxiao Wang *, "Cross-Mapping of Protein-Ligand Binding Data between ChEMBL and PDBbind", Molecular Informatics, 2015, 34 (8): 568-576. [Full Text] 5. Zhihai Liu, Jie Li, Li Han, Yan Li, Jie Liu, Wei Nie, Yuchen Liu and Renxiao Wang *, "Open access databases in the field of drug discovery ", Scientia Sinica Chimica, 2015, Vol. 45 (8): 765-776. [Full Text] 6. Zhihai Liu, Jie Li, Li Han, Yan Li * and Renxiao Wang *, "Construction of Evaluation System for Drug-Target Scoring Functions", Scientia Sinica Chimica, 2015, 45(9): 949-960. [Full Text]