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Yu Kang
Pharmaceutical Sciences
Zhejiang University
Zhejiang
Language: Chinese, English
Drug Design
Computational Biology
Machine Learning
Molecular Simulation
Virtual Screening
Scoring Functions
Protein-Ligand Binding
Graph Neural Networks
Enhanced Sampling
Drug Metabolism
Areas of Focus
- Computer-Aided Drug Design
- Molecular Simulation and Machine Learning
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
