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PubMed · 15272850

GRID formalism for the comparative molecular surface analysis: application to the CoMFA benchmark steroids, azo dyes, and HEPT derivatives.

Jaroslaw Polanski·Rafal Gieleciak·Tomasz Magdziarz·Andrzej Bak
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Abstract

Shape analysis is a powerful tool in chemistry and drug design, and molecular surface defines shape in the molecular scale. In the current publication we presented a novel formalism for the comparative molecular surface analysis (s-CoMSA). The method enables both quantitative modeling of 3D-QSAR and finding possible pharmacophoric sites. The method provides very predictive models for the CBG activity of the benchmark steroid series, tinctorial properties of the heterocyclic azo dyes and anti-HIV activity of the HEPT series.

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Anti-HIV AgentsAzo CompoundsComputer SimulationDrug DesignModels, MolecularQuantitative Structure-Activity RelationshipReverse Transcriptase InhibitorsSteroidsComparative StudyJournal ArticleResearch Support, Non-U.S. Gov't

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Jaroslaw Polanski, Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak. GRID formalism for the comparative molecular surface analysis: application to the CoMFA benchmark steroids, azo dyes, and HEPT derivatives.. https://doi.org/10.1021/ci049960l

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