R-group template CoMFA combines benefits of "ad hoc" and topomer alignments using 3D-QSAR for lead optimization

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 7, 2012, Pages 805-819

  Cramer, Richard D ^a  

^a TRIPOS INC   (United States)

Author keywords

3D QSAR; Ligand alignment; Selwood; Template CoMFA; Topomers

Indexed keywords

ALIGNMENT; COMPUTATIONAL CHEMISTRY;

3D-QSAR; LEAD OPTIMIZATION; LIGAND ALIGNMENT; SELWOOD; TEMPLATE COMFA; TEST SETS; TOPOLOGICAL CONSISTENCY; TOPOMER; TRAINING SETS; USER CONTROL;

LIGANDS;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPUTER PROGRAM; DRUG CONFORMATION; DRUG STRUCTURE; METHODOLOGY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; THREE DIMENSIONAL IMAGING;

EID: 84865118638     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9583-9     Document Type: Article

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