论文著作：
(1) Chen, Z. H.; Wang, H. J.; Wang, R. X.;* Qi, Y. F.*, “ThermoSeek: An Integrated Web Resource for Sequence and Structural Analysis of Proteins from Thermophilic Species”, J. Chem. Inf. Model., ASAP, DOI: 10.1021/acs.jcim.5c00010
(2) Zhang, Z.; Gao, R. Y.; Zhao, M. L.; Zhang, X. Y.; Gao, H. T.; Qi, Y. F.; Wang, R. X.;* Li, Yan* “Computational Methods for Predicting Chemical Reactivity of Covalent Compounds” J. Chem. Inf. Model. 2025, 65, 1140-1154. DOI: 10.1021/acs.jcim.4c01591
(3) Zhang, X. Y.; Gao, H. T.; Qi, Y. F.; Li, Y.;* Wang, R. X.* “Generation of Rational Drug-like Molecular Structures Through a Multiple-Objective Reinforcement Learning Framework”, Molecules 2025, 30(1), 18; DOI: 10.3390/molecules30010018.
(4) Chen, Z. H.; Ji, M. L.; Qian, J.; Zhang, Z.; Zhang, X. Y.; Wang, H. J.; Gao, H. T.; Wang, R. X.*; Qi, Y. F.* “ProBID-Net: A Deep Learning Model for Protein-Protein Binding Interface Design”, Chem. Sci., 2024, 15, 19977-19990. DOI: 10.1039/D4SC02233E
(5) Gong, Q. N.; Li, C. P.; Wang, H. J.; Cao, J. R.; Li, Z.; Zhou, M.; Li, Y.; Chu, Y.*; Liu, H.*; Wang, R. X.* “Discovery of Phenylpyrazole Derivatives as a New Class of Selective Inhibitors of MCL-1 with Anti-Tumor Activity”, ACS Omega 2024, 9(25), 27369–27396. DOI: 10.1021/acsomega.4c02021
(6) 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., 2024, 64(7), 2205–2220. DOI: 10.1021/acs.jcim.3c00253.
(7) Gong, Q. N.; Wang, H. J.; Zhou, M.; Zhou, L.*; Wang, R. X.*; Li, Y.* “B-cell lymphoma-2 family proteins in the crosshairs: Small molecule inhibitors and activators for cancer therapy”, Med. Res. Rev., 2024; 44, 707-737. DOI:10.1002/med.21999
(8) Xiang, H. G.; Zhou, M.; Li, Y.; Zhou, L.*; Wang, R. X.* “Drug discovery by targeting the protein‒protein interactions involved in autophagy”, Acta Pharm. Sinica B, 2023, 13(11), 4373-4390. DOI: 10.1016/j.apsb.2023.07.016
(9) 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
(10) 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
(11) 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.
(12) 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
(13) 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
(14) 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
(15) 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.
(16) 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. DOI：10.1021/acs.jcim.9b00619.
(17) 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.
(18) 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
(19) 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.
(20) 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.
(21) 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.
(22) 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.
(23) 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.
王任小
上海市
研究领域：
新材料,石油炼制,石油化工,精细化工,生物医药
研究方向：
1. 研究和发展人工智能药物设计的新理论、新方法。
2. 选择与重大疾病相关的新潜在靶标，运用分子设计技术发现和优化先导化合物，发展创新药物。
所在单位：
复旦大学
