title: Survey of the diversity space coverage of reported combinatorial libraries.
abstract: Courtesy of the annual collections reported by Roland E. Dolle in the Journal of Combinatorial Chemistry, all three-point diverse libraries reported in the literature since 1992 have been evaluated according to their similarity at the library level (the Diversity Space approach).1 This comparison enabled the identification of several particularly promising scaffold hopping opportunities and highlighted a number of optimal libraries (surrogates) expected to reveal binding information characteristic of an entire area of chemical space. As highlighted herein, future library design pursuits would benefit from a methodology such as the Diversity Space approach to ensure access to novel areas within the chemical landscape, thereby avoiding the expenditure of additional resources to cover a previously explored region.
authors.affiliation: Department of Chemistry, University of Virginia, Charlottesville, Virginia 22904, USA.
authors.forename: Sara H
authors.initials: SH
authors.lastname: Fitzgerald
authors.forename: Michal
authors.initials: M
authors.lastname: Sabat
authors.forename: H Mario
authors.initials: HM
authors.lastname: Geysen
mesh_terms: D020650:Combinatorial Chemistry Techniques; D030562:Databases, Protein; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D008956:Models, Chemical; D015394:Molecular Structure; D013237:Stereoisomerism
chemical_list: D004791:Enzyme Inhibitors