康玉
副教授 博导
个人简介
2002-2006,华东理工大学,应用化学系,学士(专业英语辅修) 2006-2011,浙江大学,化学系,博士 2009-2010,瑞典皇家工学院,理论化学系,交换生 2011-2014,德国马普胶体与界面研究所,理论与生物系统系,博士后 2015至今,浙江大学,药学院,副教授
研究领域
人工智能/计算机辅助药物设计(AI/CADD) 聚焦新药创制早期阶段——创新药物先导物发现和优化过程中的技术难点和挑战,开发多尺度计算机分子模拟技术和机器学习/深度学习技术融合的CADD创新算法工具,应用于基于重要靶标结构的创新药物分子设计和作用机制研究
近期论文
Gu S, Bao L, Yang Y, Zhao Y, Tong HHY, Liu L, Liu H*, Hou T*, Kang Y*. AMGC is a multiple-task graph neutral network for epigenetic target profiling. Cell Rep Phys Sci 2024, 5, 101850. Zhang O, Wang T, Weng G, Jiang D, Wang N, Wang X, Zhao H, Wu J, Wang E, Chen G, Deng Y, Pan P, Kang Y*, Hsieh C-Y*, Hou T*. Learning on topological surface and geometric structure for 3D molecular generation. Nat Comput Sci 2023, 3, 849. Jin J, Wang D, Shi G, Bao J, Wang J, Zhang H, Pan P, Li D, Yao X, Liu H, Hou T*, Kang Y*. FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization. J Med Chem 2023, 66, 10808. Shen C, Zhang X, Deng Y, Gao J, Wang D, Xu L, Pan P*, Hou T*, Kang Y*. Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer. J Med Chem 2022, 65, 10691. Zhang X, Shen C, Jiang D, Zhang J, Ye Q, Xu L, Hou T, Pan P*, Kang Y*. TB-IECS: An accurate machine learning-based scoring function for virtual screening. J Cheminform. 2023, 15, 63. Zhang H, Li S, Zhang J, Wang Z, Wang J, Jiang D, Bian Z, Zhang Y, Deng Y, Song J, Kang Y*, Hou T*, SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation, Chem Sci, 2023, 14, 1557. Zhao Y, Zhang J, Zhang H, Gu S, Deng Y, Tu Y, Hou T*, Kang Y*. Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems. J Phys Chem Lett. 2023, 14, 1103. Gu S, Shen C, Yu J, Zhao H, Liu H, Liu L, Sheng R, Xu L, Wang Z*, Hou T*, Kang Y*. Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning? Brief Bioinform, 2023, bbad008. Wang MY, Li D, Hou TJ*, Kang Y*, 基于深度学习的全新药物设计研究进展. 中国科学:化学, 2023, 53, 95. Yu J, Chai X, Pang J, Wang Z, Zhao H, Xie T, Xu L, Sheng R, Li D, Zeng S, Hou T*, Kang Y*. Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A. Eur J Med Chem 2022, 242, 114646. Weng G, Li D, Kang Y*, Hou T*. Integrative Modeling of PROTAC-Mediated Ternary Complexes. J Med Chem 2021, 64, 16271. Kang Y, Gohlke U, Engström O, Hamark C, Scheidt T, Heinemann U, Widmalm G, Santer M*, Barbirz S. Bacteriophage tailspikes and bacterial O-antigens as a model system to study weak-affinity protein-polysaccharide interactions. J Am Chem Soc 2016, 138, 9109. Cover Article.