A Bright Future for Evolutionary Methods in Drug Design

作者：Le Tu C^*; Winkler David A

来源：ChemMedChem, 2015, 10(8): 1296-1300.

DOI：10.1002/cmdc.201500161

• chemical space
• drug design
• drug-like space
• evolutionary algorithms
• genetic algorithms

Most medicinal chemists understand that chemical space is extremely large, essentially infinite. Although high-throughput experimental methods allow exploration of drug-like space more rapidly, they are still insufficient to fully exploit the opportunities that such large chemical space offers. Evolutionary methods can synergistically blend automated synthesis and characterization methods with computational design to identify promising regions of chemical space more efficiently. We describe how evolutionary methods are implemented, and provide examples of published drug development research in which these methods have generated molecules with increased efficacy. We anticipate that evolutionary methods will play an important role in future drug discovery.

• 出版日期2015-8
• 单位CSIRO