Target-specific design of drug-like PPI inhibitors via hot-spot-guided generative deep learning
Heqi Sun, Jiayi Li, Yufang Zhang, Shenggeng Lin, Junwei Chen, Hong‐Zhou Tan, Ruixuan Wang, Xueying Mao, Jianwei Zhao, Rongpei Li, Yi Xiong, Dong‐Qing Wei
This paper introduces Hot2Mol, a deep learning framework for designing drug-like PPI inhibitors by generating molecules that mimic hot-spot residues, showing improved performance over baselines.
bioRxiv · Oct 29, 2024 · PreprintBioinformatics