10 citations · 14 across the 3 of their papers we have counts for
3 papers · 1 filter
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network
Haotian Zhang, Huifeng Zhao, Xujun Zhang +10
Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods. Deep learning-based lead optimizatio…
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration
Haitao Lin, Yufei Huang, Odin Zhang +4
In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based method…
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?
Haotian Zhang, Jintu Zhang, Huifeng Zhao +2
Conformation Generation is a fundamental problem in drug discovery and cheminformatics. And organic molecule conformation generation, particularly in vacuum and protein pocket envi…