Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators
作者： Tomasz Magdziarz , Pawel Mazur , Jaroslaw Polanski
DOI: 10.1007/S00894-008-0373-1
关键词:
摘要: Comparative molecular surface analysis (CoMSA) with robust IVE-PLS variable elimination if tested for the benchmark CBG steroid series provides highly predictive RI 3D QSAR models, but failed however to model activity of sulforaphane (SP) activators quinone reductase. The application SP poses obtained from multipose docking RD CoMSA resulted in a form. This indicated lipophilic potential as determinant. individual areas highest contribution was identified and visualized by contour plots.
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