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PubMed · 16309289

Virtual hydrocarbon and combinatorial databases for use with CAVEAT.

Yongliang Yang·Dmitri V Nesterenko·Ryan P Trump·Ken Yamaguchi·Paul A Bartlett·Dale G Drueckhammer
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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.

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Bridged Bicyclo CompoundsCombinatorial Chemistry TechniquesComputer SimulationCyclohexanesDatabases, FactualHydrocarbonsStructure-Activity RelationshipJournal ArticleResearch Support, Non-U.S. Gov'tResearch Support, U.S. Gov't, Non-P.H.S.

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Yongliang Yang, Dmitri V Nesterenko, Ryan P Trump, Ken Yamaguchi, Paul A Bartlett, Dale G Drueckhammer. Virtual hydrocarbon and combinatorial databases for use with CAVEAT.. https://doi.org/10.1021/ci050277o

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