| Literature DB >> 16275105 |
Tomasz Magdziarz1, Bozena Lozowicka, Rafał Gieleciak, Andrzej Bak, Jarosław Polański, Zdzisław Chilmonczyk.
Abstract
Three-dimensional quantitative structure-activity relationship (3D QSAR) modeled for alpha-asarone derivatives using the comparative molecular surface analysis (CoMSA) allowed us to reveal a correlation between the activity of these compounds and the electrostatic potential at the molecular surface. The grid formalism (s-CoMSA) allowed us to indicate a pharmacophore that is of key importance for compound activity. The CoMSA formalism coupled with the iterative variable elimination method gives a highly predictive model.Entities:
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Year: 2005 PMID： 16275105 DOI： 10.1016/j.bmc.2005.10.014
Source DB: PubMed Journal: Bioorg Med Chem ISSN： 0968-0896 Impact factor: 3.641