Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface

Abstract

We devised and elaborated a surface-based three-dimensional-quantitative structure-activity relationship (3D-QSAR) method, which had been proposed in the previous study. This approach can be applied to more general case where both the electrostatic and lipophilic potentials on molecular surface simultaneously change. The 3D coordinates of all sampling… (More)
DOI: 10.1016/S1476-9271(02)00101-9

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