New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS

Computers and Chemistry

Volumn 26, Issue 6, 2002, Pages 583-589

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

^a Nippon Roche   (Japan)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

3 way PLS; 3D QSAR; CoMFA; D optimal designs; Kohonen neural network; PLS

Indexed keywords

ELECTROSTATICS; MOLECULAR STRUCTURE; NEURAL NETWORKS; SURFACE CHEMISTRY;

MOLECULAR SURFACES;

MOLECULAR DYNAMICS;

DOPAMINE 2 RECEPTOR; DOPAMINE RECEPTOR BLOCKING AGENT;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; THEORETICAL MODEL;

DOPAMINE ANTAGONISTS; DRUG DESIGN; LEAST-SQUARES ANALYSIS; MODELS, THEORETICAL; NEURAL NETWORKS (COMPUTER); QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, DOPAMINE D2;

EID: 0036827270     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(02)00023-2     Document Type: Article

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