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

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 simu...

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Veröffentlicht in:	Computational biology and chemistry 2003-07, Vol.27 (3), p.381-386
Hauptverfasser:	Hasegawa, Kiyoshi, Matsuoka, Shigeo, Arakawa, Masamoto, Funatsu, Kimito
Format:	Artikel
Sprache:	eng
Schlagworte:	3D-QSAR CoMFA estrogen receptors Kohonen neural network Molecular electrostatic potential Molecular lipophilic potential Multi-way PLS PLS
Online-Zugang:	Volltext
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