A QSAR model of hERG binding using a large, diverse, and internally consistent training set

Chemical Biology and Drug Design

Volumn 67, Issue 4, 2006, Pages 284-296

  Seierstad, Mark ^a   Agrafiotis, Dimitris K ^a  

^a JOHNSON AND JOHNSON PHARMACEUTICAL RESEARCH AND DEVELOPMENT   (United States)

Author keywords

Human ether a go go related gene; Model ensemble; Neural network; Predictor ensemble; QSAR; Quantitative structure activity relationship; Simulated annealing

Indexed keywords

1 [2 (6 METHYL 2 PYRIDYL)ETHYL] 4 (4 METHYLSULFONYLAMINOBENZOYL)PIPERIDINE; ALOSETRON; AMITRIPTYLINE; AZIMILIDE; CARVEDILOL; CHLORPHENIRAMINE; CIPROFLOXACIN; CITALOPRAM; COCAINE; DESIPRAMINE; DIPHENHYDRAMINE; DISOPYRAMIDE; DOLASETRON MESILATE; DROPERIDOL; EPINASTINE; FLUOXETINE; GATIFLOXACIN; GREPAFLOXACIN; HALOFANTRINE; HYDRODOLASETRON; IBUTILIDE; IMIPRAMINE; LEVOFLOXACIN; LORATADINE; MEFLOQUINE; MESORIDAZINE; MIZOLASTINE; POTASSIUM CHANNEL HERG; TERIKALANT; UNINDEXED DRUG;

ALGORITHM; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHANNEL GATING; CHEMICAL STRUCTURE; DATA ANALYSIS; DRUG BINDING; EVALUATION; IC 50; MATHEMATICAL MODEL; MOLECULAR MODEL; MOLECULAR STABILITY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; STATISTICAL ANALYSIS; STATISTICAL SIGNIFICANCE;

ALGORITHMS; COMPUTER SIMULATION; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; INHIBITORY CONCENTRATION 50; MODELS, STATISTICAL; NEURAL NETWORKS (COMPUTER); POTASSIUM CHANNEL BLOCKERS; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 33645856496     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2006.00379.x     Document Type: Article

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