Journal of advanced research
Strategy and efficiency-redefined discovery of novel nanomolar tyrosinase inhibitors: AI de novo molecular generation + expert-guided structural optimization.
Yinyan Sun, Jiahui Wang, Wenchao Chen, Hao Wen, Meiling Feng, Xiaotian Niu, Jia Zhi, Shengjie Hu, Shan Wang, Hong Cai, Bin Ju, Keda Yang, Xiaoying Jiang, Renren Bai
Published: 202510.1016/j.jare.2025.12.041
Abstract
Artificial intelligence (AI) has played an excellent supporting role in novel drug discovery and development. This study introduces a reinforcement learning (RL) model based on the Soft Actor-Critic (SAC) algorithm for AI-driven de novo molecular gen…
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