Hong Cai, Wenchao Chen, Jing Jiang, Hao Wen, Xinyu Luo, Junjie Li, Liuxin Lu, Rui Zhao, Xinhua Ni, Yinyan Sun, Jiahui Wang, Zhen Li, Bin Ju, Xiaoying Jiang, Renren Bai
Artificial intelligence (AI) de novo molecular generation is a highly promising strategy in the drug discovery, with deep reinforcement learning (RL) models emerging as powerful tools. This study introduces a fragment-by-fragment growth RL forward molecular generation and optimization strategy based on a low activity lead compound. This process integrates fragment growth-based reaction templates, while target docking and drug-likeness prediction were simultaneously performed. This comprehensive approach considers molecular similarity, internal diversity, synthesizability, and effectiveness, thereby enhancing the quality and efficiency of molecular generation...
April 23, 2024: Journal of Medicinal Chemistry