Virtual hydrocarbon and combinatorial databases for use with CAVEAT.
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.
Yang
Yongliang
Y
Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.
Nesterenko
Dmitri V
DV
Trump
Ryan P
RP
Yamaguchi
Ken
K
Bartlett
Paul A
PA
Drueckhammer
Dale G
DG
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
D001643:Bridged Bicyclo Compounds; D003510:Cyclohexanes; D006838:Hydrocarbons