Abstract
AbstractOffline Reinforcement Learning (RL) offers a compelling avenue for solving RL problems without the need for interactions with an environment, which may be expensive or unsafe. While online RL methods have found success in various domains, such asde novoStructure-Based Drug Discovery (SBDD), they struggle when it comes to optimizing essential properties derived from protein-ligand docking. The high computational cost associated with the docking process makes it impractical for online RL, which typically requires hundreds of thousands of interactions during learning. In this study, we propose the application of offline RL to address the bottleneck posed by the docking process, leveraging RL’s capability to optimize non-differentiable properties. Our preliminary investigation focuses on using offline RL to conditionally generate drugs with improved docking and chemical properties.
Publisher
Cold Spring Harbor Laboratory
Reference43 articles.
1. Using artificial intelligence methods to speed up drug discovery;Expert opinion on drug discovery,2019
2. De novo drug design using reinforcement learning with graph-based deep generative models;Journal of Chemical Information and Modeling,2022
3. Molgpt: molecular generation using a transformer-decoder model;Journal of Chemical Information and Modeling,2021
4. Quantifying the chemical beauty of drugs
5. Generative models for molecular discovery: Recent advances and challenges;Wiley Interdisciplinary Reviews: Computational Molecular Science,2022