no code implementations • 9 Aug 2022 • Fan Hu, Dongqi Wang, Huazhen Huang, Yishen Hu, Peng Yin
Based on these findings, we utilized a monte carlo based reinforcement learning generative model to generate novel multi-property compounds with both in vitro and in vivo efficacy, thus bridging the gap between target-based and cell-based drug discovery.
no code implementations • 29 May 2021 • Fan Hu, Lei Wang, Yishen Hu, Dongqi Wang, Weijie Wang, Jianbing Jiang, Nan Li, Peng Yin
The identification of protein-ligand interaction plays a key role in biochemical research and drug discovery.