Automated docking of ligands to an artificial active site: Augmenting crystallographic analysis with computer modeling

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 8, 2003, Pages 525-536

  Rosenfeld, Robin J ^a   Goodsell, David S ^a   Musah, Rabi A ^b   Morris, Garrett M ^a   Goodin, David B ^a   Olson, Arthur J ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b STATE UNIVERSITY OF NEW YORK   (United States)

Author keywords

AutoDock; Automated docking; Binding free energy; Cytochrome c peroxidase; Protein engineering; Protein ligand interaction

Indexed keywords

BINDERS; BINDING ENERGY; COMPLEXATION; CRYSTAL STRUCTURE; FREE ENERGY; HYDROGEN BONDS; MOLECULES; PROTEINS;

ARTIFICIAL ACTIVE SITES; AUTODOCK; AUTOMATED DOCKING; BINDING FREE ENERGY; BINDING MODES; CYTOCHROME C; CYTOCHROME C PEROXIDASE; DOCKING SIMULATIONS; PROTEIN ENGINEERING; PROTEIN-LIGAND INTERACTIONS;

LIGANDS;

2 AMINOPYRIDINE; ANILINE; CYTOCHROME C PEROXIDASE; HISTAMINE; IMIDAZOLE DERIVATIVE; INDAZOLE DERIVATIVE; ISONIAZID; LIGAND; PYRAZOLE; THIAZOLE DERIVATIVE;

ARTICLE; AUTOMATION; BINDING AFFINITY; CALCULATION; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENZYME ACTIVE SITE; ENZYME BINDING; HYDROGEN BOND; LIGAND BINDING; MOLECULAR MECHANICS; OXIDATION; PRIORITY JOURNAL; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY;

EID: 0346264740     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000004604.87558.02     Document Type: Article

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