Deep reinforcement learning for de novo drug design.

ABSTRACT: We have devised and implemented a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). On the basis of deep and reinforcement learning (RL) approaches, ReLeaSE integrates two deep neural networks-generative and predictive-that are trained separately but are used jointly to generate novel targeted chemical libraries. ReLeaSE uses simple representation of molecules by their simplified molecular-input line-entry system (SMILES) strings only. Generative models are trained with a stack-augmented memory network to produce chemically feasible SMILES strings, and predictive models are derived to forecast the desired properties of the de novo-generated compounds. In the first phase of the method, gener

SUBMITTER: Popova M 

PROVIDER: S-EPMC6059760 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature