Name
Title | ||
|---|---|---|
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives. |
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. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1021/ci049960l | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES |
DocType | Volume | Issue |
Journal | 44 | 4 |
ISSN | Citations | PageRank |
0095-2338 | 2 | 0.55 |
References | Authors | |
6 | 4 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Jaroslaw Polanski | 1 | 52 | 8.90 |
| Rafal Gieleciak | 2 | 14 | 3.15 |
| Tomasz Magdziarz | 3 | 6 | 1.70 |
| Andrzej Bak | 4 | 12 | 3.44 |