Genetic diversity: applications of evolutionary algorithms to combinatorial library design

Abstract

Combinatorial chemistry and other high-throughput techniques continue to affect the drug discovery process in a profound manner. This review examines the impact of combinatorial chemistry upon the discipline of computer-aided molecular design and describes the methods that are being developed to enable researchers to quantify molecular diversity and to design efficient combinatorial libraries. In particular, the application of optimisation algorithms based on evolutionary principles to these problems is examined and illustrated with examples from the literature.

• combinatorial library design
• evolutionary algorithm
• genetic algorithm
• molecular diversity
• molecular similarity