title: Virtual hydrocarbon and combinatorial databases for use with CAVEAT.
abstract: Three new virtual databases have been developed for use with the bond-orientation-based database searching program CAVEAT. These consist of a database of trisubstituted monocyclic hydrocarbons having ethyl, vinyl, and phenyl substituents; a database of unsubstituted bicyclic hydrocarbons; and a database of core structures from established combinatorial synthetic methods having hydrogen, ethyl, vinyl, and phenyl substituents at the readily varied positions. Each collection of molecules was subjected to a batch conformational search, minimization, and conversion to a vector database for use with CAVEAT.
authors.affiliation: Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.
authors.forename: Yongliang
authors.initials: Y
authors.lastname: Yang
authors.forename: Dmitri V
authors.initials: DV
authors.lastname: Nesterenko
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Trump
authors.forename: Ken
authors.initials: K
authors.lastname: Yamaguchi
authors.forename: Paul A
authors.initials: PA
authors.lastname: Bartlett
authors.forename: Dale G
authors.initials: DG
authors.lastname: Drueckhammer
mesh_terms: D001643:Bridged Bicyclo Compounds / Q000737:chemistry; D020650:Combinatorial Chemistry Techniques / Q000706:statistics & numerical data*; D003198:Computer Simulation; D003510:Cyclohexanes / Q000737:chemistry; D016208:Databases, Factual; D006838:Hydrocarbons / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D001643:Bridged Bicyclo Compounds; D003510:Cyclohexanes; D006838:Hydrocarbons