Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 9, 2007, Pages 539-548

  Polgár, Tímea ^a   Menyhárd, Dóra K ^b   Keserű, György M ^a,b  

^a GEDEON RICHTER LTD   (Hungary)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

CYP2C9; Docking; Protein based pharmacophore; Selectivity; Virtual screening

Indexed keywords

LIGANDS; PHARMACODYNAMICS;

ACTIVE SITE; DOCKING; FLURBIPROFEN; PHARMACOPHORES; PROTEIN-BASED PHARMACOPHORE; SCREENING PROTOCOL; SELECTIVITY; STRUCTURE-BASED; VIRTUAL SCREENING; X-RAY STRUCTURE;

PROTEINS;

ARGININE; CYTOCHROME P450 2C18; CYTOCHROME P450 2C19; CYTOCHROME P450 2C8; CYTOCHROME P450 2C9; FLURBIPROFEN; LIGAND; PHENYLALANINE; WARFARIN;

ARTICLE; DRUG PROTEIN BINDING; HUMAN; LIGAND BINDING; MOLECULAR DOCKING; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN DATABASE; PROTEIN DOMAIN; PROTEIN FUNCTION; PROTEIN STRUCTURE; VIRTUAL REALITY;

EID: 35748959344     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9137-8     Document Type: Article

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