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 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.
Polanski
Jaroslaw
J
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland. Polanski@us.edu.pl
Gieleciak
Rafal
R
Magdziarz
Tomasz
T
Bak
Andrzej
A
D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology; D001391:Azo Compounds / Q000737:chemistry / Q000494:pharmacology; D003198:Computer Simulation; D015195:Drug Design; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D013256:Steroids / Q000737:chemistry / Q000494:pharmacology
D019380:Anti-HIV Agents; D001391:Azo Compounds; D018894:Reverse Transcriptase Inhibitors; D013256:Steroids