Advances in Multiobjective Optimization for Drug Discovery and Development

Abstract

Drug discovery requires the simultaneous optimization of many properties such as bioactivity, absorption, distribution, metabolism, excretion, toxicity, and the underlying physicochemical properties. The ability to satisfy many requirements at once is termed multiobjective optimization, and we will discuss the importance of research in this area for drug discovery and development. In particular, we provide examples of Pareto and other optimization methods and how they can be used in drug discovery to make trade‐offs between different predicted or real molecular properties, and we describe advances in software that applies these approaches.