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

Computational Biology and Chemistry

Volumn 27, Issue 3, 2003, Pages 381-386

  Hasegawa, Kiyoshi ^a   Matsuoka, Shigeo ^b   Arakawa, Masamoto ^b   Funatsu, Kimito ^b  

^a Nippon Roche   (Japan)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

3D QSAR; CoMFA; Kohonen neural network; Molecular electrostatic potential; Molecular lipophilic potential; Multi way PLS; PLS

Indexed keywords

ELECTROSTATICS; NEURAL NETWORKS; X RAY CRYSTALLOGRAPHY;

LIPOPHILIC POTENTIALS;

STRUCTURE (COMPOSITION);

EID: 0042730032     PISSN: 14769271     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1476-9271(02)00101-9     Document Type: Article

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