Mars: Markov molecular sampling for multi-objective drug discovery Y Xie, C Shi, H Zhou, Y Yang, W Zhang, Y Yu, L Li arXiv preprint arXiv:2103.10432, 2021 | 121 | 2021 |
HNO‐Binding in Heme Proteins: Effects of Iron Oxidation State, Axial Ligand, and Protein Environment RL Khade, Y Yang, Y Shi, Y Zhang Angewandte Chemie International Edition 55 (48), 15058-15061, 2016 | 23 | 2016 |
Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin S Y Yang, J Lu, C Yang, Y Zhang Journal of computer-aided molecular design 33, 1095-1105, 2019 | 15 | 2019 |
DecompDiff: diffusion models with decomposed priors for structure-based drug design J Guan, X Zhou, Y Yang, Y Bao, J Peng, J Ma, Q Liu, L Wang, Q Gu arXiv preprint arXiv:2403.07902, 2024 | 12 | 2024 |
Identification of secondary binding sites on protein surfaces for rational elaboration of synthetic protein mimics JM Torner, Y Yang, D Rooklin, Y Zhang, PS Arora ACS chemical biology 16 (7), 1179-1183, 2021 | 7 | 2021 |
Binding-Adaptive Diffusion Models for Structure-Based Drug Design Z Huang, L Yang, Z Zhang, X Zhou, Y Bao, X Zheng, Y Yang, Y Wang, ... arXiv preprint arXiv:2402.18583, 2024 | 1 | 2024 |
Knowledge Guided Geometric Editing for Unsupervised Drug Design Y Yang, S Ouyang, M Dang, M Zheng, L Li, H Zhou | 1 | 2021 |
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization X Zhou, X Cheng, Y Yang, Y Bao, L Wang, Q Gu arXiv preprint arXiv:2403.13829, 2024 | | 2024 |
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling Y Yang, S Ouyang, X Hu, M Dang, M Zheng, H Zhou, L Li arXiv preprint arXiv:2402.14315, 2024 | | 2024 |