Ontology highlight
ABSTRACT:
SUBMITTER: Kim H
PROVIDER: S-EPMC9733204 | biostudies-literature | 2022 Dec
REPOSITORIES: biostudies-literature
Kim Hwanhee H Ko Soohyun S Kim Byung Ju BJ Ryu Sung Jin SJ Ahn Jaegyoon J
Journal of cheminformatics 20221209 1
In this paper, a reinforcement learning model is proposed that can maximize the predicted binding affinity between a generated molecule and target proteins. The model used to generate molecules in the proposed model was the Stacked Conditional Variation AutoEncoder (Stack-CVAE), which acts as an agent in reinforcement learning so that the resulting chemical formulas have the desired chemical properties and show high binding affinity with specific target proteins. We generated 1000 chemical formu ...[more]