De novo drug design by iterative multiobjective deep reinforcement learning with graph-based molecular quality assessment.
Journal:
Bioinformatics (Oxford, England)
Published Date:
Apr 3, 2023
Abstract
MOTIVATION: Generating molecules of high quality and drug-likeness in the vast chemical space is a big challenge in the drug discovery. Most existing molecule generative methods focus on diversity and novelty of molecules, but ignoring drug potentials of the generated molecules during the generation process.