Three-dimensional quantitative structure–activity relationship (3D QSAR) modeled for α-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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