Universal Approach to De Novo Drug Design for Target Proteins Using Deep Reinforcement Learning.

ABSTRACT: In drug design, the design and manufacture of safe and effective compounds is a long-term, complex, and complicated process. Therefore, developing a new rapid and generalizable drug design method is of great value. This study aimed to propose a general model based on reinforcement learning combined with drug-target interaction, which could be used to design new molecules according to different protein targets. The method adopted recurrent neural network molecular modeling and took the drug-target affinity model as the reward function of optimal molecular generation. It did not need to know the three-dimensional structure and active sites of protein targets but only required the information of a one-dimensional amino acid sequence. This approach was demonstrated to produce drugs highly simi

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC9933084 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature