Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

Drug Metabolism and Disposition

Volumn 38, Issue 8, 2010, Pages 1347-1354

  Vasanthanathan, Poongavanam ^a,b   Olsen, Lars ^b   Jørgensen, Flemming Steen ^b   Vermeulen, Nico P E ^a   Oostenbrink, Chris ^a,c  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA NAPHTHOFLAVONE; APRINDINE; BEPRIDIL; CYTOCHROME P450 1A2; ELLIPTICINE; FURAFYLLINE; LIDOCAINE; MEXILETINE; PHENACETIN; PROPAFENONE; PROPRANOLOL; QUINIDINE; RILUZOLE; TACRINE;

ARTICLE; BINDING AFFINITY; CALCULATION; DRUG RECEPTOR BINDING; ENERGY; ENZYME ACTIVE SITE; HUMAN; LIGAND BINDING; MATHEMATICAL MODEL; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL;

BINDING, COMPETITIVE; CATALYTIC DOMAIN; COMPUTER SIMULATION; CYTOCHROME P-450 CYP1A2; HUMANS; ISOENZYMES; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 77954889093     PISSN: 00909556     EISSN: 1521009X     Source Type: Journal    
DOI: 10.1124/dmd.110.032946     Document Type: Article

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