Classification of cytochrome p450 inhibitors with respect to binding free energy and pIC50 using common molecular descriptors

Journal of Chemical Information and Modeling

Volumn 49, Issue 10, 2009, Pages 2403-2411

  Dagliyan, Onur ^a,b   Halil Kavakli, I ^a,b   Turkay, Metin ^a,b  

^a KOÇ UNIVERSITY   (Turkey)

^b Department of Chemical and Biological Engineering ^*  (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

DIGITAL LIBRARIES; DRUG INTERACTIONS; FREE ENERGY; LINEAR PROGRAMMING;

10-FOLD CROSS-VALIDATION; BINDING FREE ENERGY; CLASSIFICATION ALGORITHM; CYTOCHROME P450 INHIBITORS; DRUG-DRUG INTERACTIONS; MIXED INTEGER LINEAR PROGRAMMING; MOLECULAR DESCRIPTORS; PARTIAL LEAST-SQUARES REGRESSION;

BINDING ENERGY;

CYTOCHROME P450; ENZYME INHIBITOR;

ALGORITHM; ARTICLE; CHEMISTRY; CLASSIFICATION; DRUG ANTAGONISM; DRUG DEVELOPMENT; HUMAN; IC 50; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION; REGRESSION ANALYSIS; THERMODYNAMICS;

ALGORITHMS; CYTOCHROME P-450 ENZYME SYSTEM; DRUG DISCOVERY; ENZYME INHIBITORS; HUMANS; INHIBITORY CONCENTRATION 50; LEAST-SQUARES ANALYSIS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 70350513549     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900247t     Document Type: Article

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