GRID Formalism for the Comparative Molecular Surface Analysis:  Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives

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...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2004-07, Vol.44 (4), p.1423-1435
Main Authors: Polanski, Jaroslaw, Gieleciak, Rafal, Magdziarz, Tomasz, Bak, Andrzej
Format: Article
Language:English
Subjects:
Anti-HIV Agents - chemistry
Anti-HIV Agents - pharmacology
Azo Compounds - chemistry
Azo Compounds - pharmacology
Chemicals
Chemistry
Comparative analysis
Computer science
Computer Simulation
Drug Design
Drugs
Dyes
Models, Molecular
Molecules
Quantitative Structure-Activity Relationship
Reverse Transcriptase Inhibitors - chemistry
Reverse Transcriptase Inhibitors - pharmacology
Steroids
Steroids - chemistry
Steroids - pharmacology
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Summary: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.
ISSN:0095-2338
1549-9596
1549-960X
1520-5142
DOI:10.1021/ci049960l