Building a three-dimensional model of CYP2C9 inhibition using the autocorrelator: An autonomous model generator

Journal of Chemical Information and Modeling

Volumn 52, Issue 5, 2012, Pages 1328-1336

  Lardy, Matthew A ^a,b   Lebrun, Laurie ^a,c   Bullard, Drew ^a   Kissinger, Charles ^a,d   Gobbi, Alberto ^a,e  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b Takeda San Diego Inc   (United States)

^c CELGENE CORPORATION   (United States)

^d Molecular Kinetics Inc ^*  (United States)

^e GENENTECH INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES;

AUTOMATED MODELING; AUTONOMOUS MODELS; BINDING ORIENTATION; COMPUTATIONAL CHEMISTS; COMPUTATIONAL MODEL; SCORING FUNCTIONS; STRONG CORRELATION; THREE-DIMENSIONAL MODEL;

CRYSTALS;

CYP2C9 PROTEIN, HUMAN; ENZYME INHIBITOR; FLURBIPROFEN; UNSPECIFIC MONOOXYGENASE; WARFARIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG DEVELOPMENT; DRUG EFFECT; ENZYME ACTIVATION; HUMAN; IC 50; PROTEIN BINDING;

ARYL HYDROCARBON HYDROXYLASES; COMPUTER SIMULATION; DRUG DISCOVERY; ENZYME ACTIVATION; ENZYME INHIBITORS; FLURBIPROFEN; HUMANS; INHIBITORY CONCENTRATION 50; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; WARFARIN;

EID: 84861499992     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200558e     Document Type: Article

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