Challenging the gold standard for 3D-QSAR: Template CoMFA versus X-ray alignment

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 8, 2014, Pages 803-824

  Wendt, Bernd ^a   Cramer, Richard D ^a  

^a CERTARA   (Germany)

Author keywords

3D QSAR; Alignment; CoMFA; CoMSIA; Template; X ray

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; LIGANDS; X RAY CRYSTALLOGRAPHY;

3D-QSAR; BINDING MODES; BIOACTIVE COMPOUNDS; COMFA; COMSIA; DATA SET; GOLD STANDARDS; STRUCTURAL INTERPRETATION; TEMPLATE; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

ALIGNMENT;

ANILINE DERIVATIVE; GUANIDINE DERIVATIVE; ISOXAZOLE; UROKINASE; ENZYME INHIBITOR; LIGAND; PROTEIN BINDING; PROTEIN TYROSINE PHOSPHATASE;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; DRUG STRUCTURE; GOLD STANDARD; HYDROGEN BOND; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; RADIOGRAPHY; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; DRUG DESIGN; HUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN TYROSINE PHOSPHATASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84904746850     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9761-z     Document Type: Article

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