Combinatorial Library Design, Molecular Similarity, and Diversity Applications
Jonathan S. Mason, Stephen D. Pickett · Burger's Medicinal Chemistry and Drug Discovery · 2003
Abstract This chapter discusses molecular similarity and diversity concepts and methods and their main applications to combinatorial library design, the selection of compound subsets, and ligand‐based “virtual screening.” Relevant medicinal chemistry applications discussed include the design of “diverse,” “representative,” and “thematic/focused/biased” libraries and subsets. The latter application is of particular relevance, in that there is a recent trend to approach drug discovery by a “target class” or “gene family” approach, such as 7‐TM G‐protein‐coupled receptors.