Ontology highlight
ABSTRACT:
SUBMITTER: Horwood J
PROVIDER: S-EPMC7774092 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
Horwood Julien J Noutahi Emmanuel E
ACS omega 20201215 51
The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in their ability to favorably shift the distributions of molecular properties during optimization. We instead propose a novel Reinforcement Learning framework for molecular design in which an agent learns to directly optimize through a space of synthetically accessi ...[more]