Professor | 康玉 | 数字化转型顾问

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Name	康玉
Contact Information	yukang@zju.edu.cn
Language ability	中文, 英语
Province	浙江

Upload Avatar (500 x 500)

Name

康玉

Contact Information

yukang@zju.edu.cn

Language ability

中文, 英语

Province

浙江

University/Lab Affiliation and Title	浙江大学
Faculty	Pharmaceutical Sciences

University/Lab Affiliation and Title

浙江大学

Faculty

Pharmaceutical Sciences

Areas of Focus	计算机辅助药物设计分子模拟与机器学习
Publications	AMGC is a multiple-task graph neutral network for epigenetic target profiling, Gu S, Bao L, Yang Y, Zhao Y, Tong HHY, Liu L, Liu H, Hou T, Kang Y, 2024 Learning on topological surface and geometric structure for 3D molecular generation, 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, 2023 FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization, Jin J, Wang D, Shi G, Bao J, Wang J, Zhang H, Pan P, Li D, Yao X, Liu H, Hou T, Kang Y, 2023 Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer, Shen C, Zhang X, Deng Y, Gao J, Wang D, Xu L, Pan P, Hou T, Kang Y, 2022 TB-IECS: An accurate machine learning-based scoring function for virtual screening, Zhang X, Shen C, Jiang D, Zhang J, Ye Q, Xu L, Hou T, Pan P, Kang Y, 2023 SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation, Zhang H, Li S, Zhang J, Wang Z, Wang J, Jiang D, Bian Z, Zhang Y, Deng Y, Song J, Kang Y, Hou T, 2023 Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems, Zhao Y, Zhang J, Zhang H, Gu S, Deng Y, Tu Y, Hou T, Kang Y, 2023 Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?, Gu S, Shen C, Yu J, Zhao H, Liu H, Liu L, Sheng R, Xu L, Wang Z, Hou T, Kang Y, 2023 基于深度学习的全新药物设计研究进展, Wang MY, Li D, Hou TJ, Kang Y, 2023 Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A, Yu J, Chai X, Pang J, Wang Z, Zhao H, Xie T, Xu L, Sheng R, Li D, Zeng S, Hou T, Kang Y, 2022 Integrative Modeling of PROTAC-Mediated Ternary Complexes, Weng G, Li D, Kang Y, Hou T, 2021 Bacteriophage tailspikes and bacterial O-antigens as a model system to study weak-affinity protein-polysaccharide interactions, Kang Y, Gohlke U, Engström O, Hamark C, Scheidt T, Heinemann U, Widmalm G, Santer M, Barbirz S, 2016

Areas of Focus

计算机辅助药物设计
分子模拟与机器学习

Publications

AMGC is a multiple-task graph neutral network for epigenetic target profiling, Gu S, Bao L, Yang Y, Zhao Y, Tong HHY, Liu L, Liu H, Hou T, Kang Y, 2024
Learning on topological surface and geometric structure for 3D molecular generation, 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, 2023
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization, Jin J, Wang D, Shi G, Bao J, Wang J, Zhang H, Pan P, Li D, Yao X, Liu H, Hou T, Kang Y, 2023
Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer, Shen C, Zhang X, Deng Y, Gao J, Wang D, Xu L, Pan P, Hou T, Kang Y, 2022
TB-IECS: An accurate machine learning-based scoring function for virtual screening, Zhang X, Shen C, Jiang D, Zhang J, Ye Q, Xu L, Hou T, Pan P, Kang Y, 2023
SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation, Zhang H, Li S, Zhang J, Wang Z, Wang J, Jiang D, Bian Z, Zhang Y, Deng Y, Song J, Kang Y, Hou T, 2023
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems, Zhao Y, Zhang J, Zhang H, Gu S, Deng Y, Tu Y, Hou T, Kang Y, 2023
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?, Gu S, Shen C, Yu J, Zhao H, Liu H, Liu L, Sheng R, Xu L, Wang Z, Hou T, Kang Y, 2023
基于深度学习的全新药物设计研究进展, Wang MY, Li D, Hou TJ, Kang Y, 2023
Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A, Yu J, Chai X, Pang J, Wang Z, Zhao H, Xie T, Xu L, Sheng R, Li D, Zeng S, Hou T, Kang Y, 2022
Integrative Modeling of PROTAC-Mediated Ternary Complexes, Weng G, Li D, Kang Y, Hou T, 2021
Bacteriophage tailspikes and bacterial O-antigens as a model system to study weak-affinity protein-polysaccharide interactions, Kang Y, Gohlke U, Engström O, Hamark C, Scheidt T, Heinemann U, Widmalm G, Santer M, Barbirz S, 2016

药物设计计算生物学机器学习分子模拟虚拟筛选评分函数蛋白质-配体结合图神经网络增强采样药物代谢

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