A CoMFA analysis with conformational propensity: An attempt to analyze the SAR of a set of molecules with different conformational flexibility using a 3D-QSAR method

Journal of Computer-Aided Molecular Design

Volumn 14, Issue 3, 2000, Pages 265-275

  Gohda, Keigo ^a,b   Mori, Ichiro ^a,c   Ohta, Daisaku ^a,d   Kikuchi, Takeshi ^a,e  

^a CIBA GEIGY LTD   (Switzerland)

^b NOVARTIS PHARMA K K   (Japan)

^c GLAXOSMITHKLINE   (United States)

^d Osaka Prefecture University   (Japan)

^e KURASHIKI UNIVERSITY OF SCIENCE AND THE ARTS   (Japan)

Author keywords

3D QSAR; CoMFA analysis; Conformational flexibility; Conformational propensity; Imidazoleglycerol phosphate dehydratase

Indexed keywords

COMPUTATIONAL CHEMISTRY; ENTROPY; LIGANDS; MOLECULES; QUALITY CONTROL;

3D-QSAR; COMFA ANALYSE; CONFORMATIONAL ENTROPY; CONFORMATIONAL FLEXIBILITY; CONFORMATIONAL PROPENSITY; ENTROPIC EFFECTS; IMIDAZOLEGLYCEROL PHOSPHATE DEHYDRATASE; QSAR ANALYSIS; SAR DATA; UNBOUND STATE;

CONFORMATIONS;

HYDROLYASE INHIBITOR; IMIDAZOLE DERIVATIVE; IMIDAZOLEGLYCEROPHOSPHATE DEHYDRATASE INHIBITOR; LIGAND; RECEPTOR; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; COMPARATIVE STUDY; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; ENTROPY; LIGAND BINDING; MOLECULAR MODEL; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ACTIVITY RELATION;

EID: 0034028576     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008193217627     Document Type: Article

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