Binding mode prediction of cytochrome P450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking

Journal of Medicinal Chemistry

Volumn 48, Issue 7, 2005, Pages 2308-2318

  De Graaf, Chris ^a   Pospisil, Pavel ^b   Pos, Wouter ^a   Folkers, Gerd ^b   Vermeulen, Nico P E ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOCHROME P450; ISOENZYME; THYMIDINE KINASE; WATER;

ACCURACY; ARTICLE; AUTOMATION; CALCULATION; COMPUTER PROGRAM; ENZYME ACTIVE SITE; ENZYME BINDING; LIGAND BINDING; PREDICTION; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 ENZYME SYSTEM; ISOENZYMES; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; THYMIDINE KINASE; WATER;

EID: 17144368025     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm049650u     Document Type: Article

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