王任小 - 复旦大学

个人简介

教育经历 1989.09 – 1994.07 北京大学化学与分子工程学院, 物理化学专业，理学学士 1994.09 – 1999.07 北京大学化学与分子工程学院, 物理化学专业，理学博士 1999.09 – 2000.08 美国加州大学洛杉矶分校化学系, 博士后 2000.09 – 2001.08 美国乔治敦大学医学院，博士后工作经历 2001.09 – 2005.07 美国密西根大学医学院，Research Investigator 2005.08 – 2019.12 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，研究员 2020.01 –至今复旦大学药学院，特聘研究员获奖及荣誉先后获得药明康德“生命化学研究奖”、中国化学会“青年计算化学家奖”、中国药学会“施维雅青年药物化学家”等多项国内知名奖项，并于2012年获得国际化学信息学会“Corwin Hansch Award”，系中国科学家首次获得这一国际奖项。目前担任中国化学会计算机化学专业委员会副主任委员、生物物理化学专业委员会副主任委员、化学生物学专业委员会委员以及上海市药学会药物化学专业委员会委员。受邀担任J. Chem. Inf. Model.、ChemMedChem、Molecular Informatics等国内外多家刊物编委。2017年获得国家自然科学基金委医学部“国家杰出青年”科学基金项目资助

研究领域

研究和发展分子靶向药物设计的新理论、新方法运用分子模拟技术研究重要生物大分子体系或活性小分子化合物的作用机制运用分子设计技术，针对新靶标发现和优化先导化合物，发展创新药物

近期论文

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Xiang, H.; Liu, R.; Zhang, X.; An, R.; Zhou, M.; Tan, C.; Li, Q.; Su, M.; Guo, C.; Zhou, L.;* Li, Y.;* Wang, R. X.* Discovery of Small-Molecule Autophagy Inhibitors by Disrupting the Protein-Protein Interactions Involving ATG5, J. Med. Chem. 2023, 66(4), 2457–2476. DOI: 10.1021/acs.jmedchem.2c01233 Qiu, X. X.; Li, N.; Yang, Q. F.; Wu, S.; Li, X. H.; Pan, X. H.; Yamamoto, S.; Zhang; X. Z.; Zeng, J. C.; Liao, J. H.; He, C. C.; Wang, R. X.*; Zhao, Y. X.* “The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs”, Autophagy, 2023, 19(11), 2884-2898. DOI: 10.1080/15548627.2023.2233872 Li, Y.*; Zhang, Z.; Wang, R. X.* “HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials”, J. Chem. Inf. Model., 2023, 63(15), 4749–4761; DOI: 10.1021/acs.jcim.3c00408. Zhang, X. Y.; Gao, H. T.; Wang, H. J.; Chen, Z. H.; Zhang, Z.; Chen, X. C.; Li, Y.; Qi, Y. F.*; Wang, R. X.* “PLANET: A Multi-objective Graph Neural Network Model for Protein-Ligand Binding Affinity Prediction”, J. Chem. Inf. Model. 2023, ASAP. DOI: 10.1021/acs.jcim.3c00253. Feng, G. Q.; Zhang, X. Y.; Li, Y.*; Wang, R. X.* “Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators Through Extensive Molecular Dynamics Simulations”, J. Chem. Inf. Model. 2022, 62(21), 5208?5222. DOI: 10.1021/acs.jcim.0c01420 Li, Y.; Fan, W. J.; Gong, Q. N.; Tian, J.; Zhou, M.; Li, Q.; Uwituze, L. B.; Zhang, Z. C.*; Hong, R.*; Wang, R. X.* “Structure-Based Optimization of 3-phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors”, J. Med. Chem. 2021, 64(14),10260-10285. DOI: 10.1021/acs.jmedchem.1c00690 Yang, Q. F.; Qiu, X. X.; Zhang, X. Z.; Yu, Y. T.; Li, N.; Wei, X.; Feng, G. Q.; Li, Y.; Zhao, Y. X.*; Wang, R. X.* “Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells”, J. Med. Chem. 2021, 64(18), 13475–13486. DOI: 10.1021/acs.jmedchem.1c00870 Du, Y.; Wang, R. X.* “Revealing the Unbinding Kinetics and Mechanism of Type I and Type II Protein Kinase Inhibitors by Local-Scaled Molecular Dynamic Simulations”, J. Chem. Theory Comput. 2020, 16(10), 6620?6632. dx.doi.org/10.1021/acs.jctc.0c00342. Li, Y.; * Gao, Y. D.; Holloway, M. K,; Wang, R. X.* “Integration of Desolvation Effect into an Empirical Scoring Function”, J. Chem. Inf. Model., 2020, 60(9), 4359?4375. https://dx.doi.org/10.1021/acs.jcim.9b00619. Li, Y.;* Sun, Y. P.; Song, Y. P.; Dai, D. C.; Zhao, Z. X.; Zhang, Q.; Zhong, W. G.; Hu, L. Y.; Ma, Y. L.; Li, X.;* Wang, R. X.* “Fragment-Based Computational Method for Designing GPCR Ligands”, J. Chem. Inf. Model. 2020, 60(9), 4339?4349. doi.org/10.1021/acs.jcim.9b00699 (cover story) Su, M. Y.; Feng, G. Q.; Liu, Z. H.; Li, Y.; Wang, R. X.* “Tapping on the Black Box: How is the Scoring Power of a Machine-Learning Scoring Function Depended on the Training Set?”, J. Chem. Inf. Model. 2020, 60(3), 1122-1136. doi.org/10.1021/ acs.jcim.9b00714 Yang, Q. F.; Su, M. Y.; Li, Y.; Wang, R. X.* “Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size”, J. Chem. Inf. Model. 2019, 59(11), 4602-4612. Su, M. Y.; Yang, Q. F.; Du, Y.; Feng, G. Q.; Liu, Z. H.; Li, Y.;* Wang, R. X.* “Comparative Assessment of Scoring Functions: The CASF-2016 Update”, J. Chem. Inf. Model. 2019, 59, 895?913 (cover story). Li, Y.; Su, M. Y.; Liu, Z. H.; Li, J.; Liu, J.; Han, L.; Wang, R. X.* Assessing Protein-Ligand Interaction Scoring Functions with the CASF-2013 Benchmark, Nat. Protocol., 2018, 13, 666-680. doi:10.1038/ nprot.2017.114. Qu, Y.-Q.; Gordillo-Martinez, F.; Law, B. Y. K.; Han, Y. Wu, A.-G.; Zeng, W.; Lam, W.-K.; Ho, C.; Mok, S. W. F.; He, H.-Q.; Wong, V. K. W.*; Wang, R. X.* 2-Aminoethoxydiphenylborane sensitizes anti-tumor effect of bortezomib via suppression of calcium-mediated autophagy, Cell Death & Disease, 2018, 9, 361. DOI:10.1038/s41419-018-0397-0. Liu, Z. H.; Su, M. Y.; Han, Li.; Liu, J.; Yang, Q. F.; Li, Y.;* Wang, R.-X.* Forging the Basis for Developing Protein?Ligand Interaction Scoring Functions, Acc. Chem. Res. 2017, 50(2), 302–309.