Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective

Many multi-genic systematic diseases such as Alzheimer's disease and majority of cancers do not have effective treatments yet. Systems pharmacology is a potentially effective approach to designing personalized therapies for untreatable complexed diseases. In this article, we review the potential of reinforcement learning in systems pharmacology-oriented drug discovery and design. In spite of successful application of advanced reinforcement learning techniques to target-based drug discovery, new reinforcement learning techniques are needed to boost generalizability and transferability of reinforcement learning in partially observed and changing environments, optimize multi-objective reward functions for system-level molecular phenotype readouts and generalize predictive models for out-of-distribution data. A synergistic integration of reinforcement learning with other machine learning techniques and related fields such as biophysics and quantum computing is needed to achieve the ultimate goal of systems pharmacology-oriented de novo drug design for personalized medicine.