Variable selection and model validation of 2D and 3D molecular descriptors

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 7-9, 2004, Pages 451-474

  Nicholls, Anthony ^a   MacCuish, Norah E ^b   MacCuish, John D ^b  

^a OpenEye Scientific Software Inc   (United States)

^b Kratos Defense and Security Solutions Inc   (United States)

Author keywords

Cluster analysis; Electrostatics; Field overlaps; Hypothesis generation; K fold cross validation; Molecular shape; QSAR; Structural fingerprints; Tversky

Indexed keywords

CLUSTER ANALYSIS; COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; DISSOCIATION; LIGANDS;

BOUND LIGANDS; CRYSTALS STRUCTURES; FIELD OVERLAP; HYPOTHESES GENERATION; K FOLD CROSS VALIDATIONS; MOLECULAR SHAPES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; STRUCTURAL FINGERPRINT; TVERSKY; VARIABLES SELECTIONS;

ELECTROSTATICS;

4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; CYCLOOXYGENASE 2 INHIBITOR; DOPAMINE; LIGAND; PROGESTERONE;

ARTICLE; COMPUTER PROGRAM; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG STRUCTURE; ELECTRICITY; HYPOTHESIS; INFORMATION PROCESSING; MATHEMATICAL ANALYSIS; METHODOLOGY; MOLECULAR WEIGHT; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 20844457125     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10822-004-5202-8     Document Type: Article

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