Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learning

1 code implementation • F1000Research 2023 • Xiaopeng Xu, Juexiao Zhou, Chen Zhu, Qing Zhan, Zhongxiao Li, Ruochi Zhang, Yu Wang, Xingyu Liao, Xin Gao

The SGPT-RL method achieved better results than Reinvent on the ACE2 task, where molecular docking was used as the optimization goal.

Drug Discovery Molecular Docking