Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning

Julien Horwood, Emmanuel Noutahi
2020 ACS Omega  
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
more » ... ble drug-like molecules. This becomes possible by defining transitions in our Markov decision process as chemical reactions and allows us to leverage synthetic routes as an inductive bias. We validate our method by demonstrating that it outperforms existing state-of-the-art approaches in the optimization of pharmacologically relevant objectives, while results on multi-objective optimization tasks suggest increased scalability to realistic pharmaceutical design problems.
doi:10.1021/acsomega.0c04153 pmid:33403260 pmcid:PMC7774092 fatcat:baqmf7gtp5ewlbqh6r4cqbun4m