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3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis.
Bioorg Med Chem
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, Katowice, Poland.
Published: March 2006
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.
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| http://dx.doi.org/10.1016/j.bmc.2005.10.014 | DOI Listing |
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