Support vector machines classification of hERG liabilities based on atom types

Bioorganic and Medicinal Chemistry

Volumn 16, Issue 11, 2008, Pages 6252-6260

  Jia, Lei ^a   Sun, Hongmao ^a  

^a Hoffmann La Roche ^*  (United States)

Author keywords

Atom typing; HERG prediction; SVM

Indexed keywords

1 [2 (6 METHYL 2 PYRIDYL)ETHYL] 4 (4 METHYLSULFONYLAMINOBENZOYL)PIPERIDINE; ALOSETRON; AMIODARONE; AMITRIPTYLINE; ASTEMIZOLE; AZIMILIDE; BEPRIDIL; CARVEDILOL; CETIRIZINE; CHLORPHENIRAMINE; CHLORPROMAZINE; CIPROFLOXACIN; CISAPRIDE; CLARITHROMYCIN; CLOZAPINE; COCAINE; DESIPRAMINE; DILTIAZEM; DIPHENHYDRAMINE; DOFETILIDE; DOLASETRON MESILATE; EPINASTINE; GATIFLOXACIN; GREPAFLOXACIN; HALOFANTRINE; HYDRODOLASETRON; POTASSIUM CHANNEL HERG; TERIKALANT; UNINDEXED DRUG; ZIPRASIDONE;

ANIMAL CELL; ARTICLE; CARDIOVASCULAR EFFECT; DRUG PROTEIN BINDING; DRUG SAFETY; DRUG SCREENING; LONG QT SYNDROME; NONHUMAN; SUPPORT VECTOR MACHINE;

ANIMALS; ARRHYTHMIAS, CARDIAC; CHO CELLS; COMPUTER SIMULATION; CRICETINAE; CRICETULUS; DISCRIMINANT ANALYSIS; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; MODELS, CHEMICAL; PATCH-CLAMP TECHNIQUES; POTASSIUM CHANNEL BLOCKERS; POTASSIUM CHANNELS, VOLTAGE-GATED; PREDICTIVE VALUE OF TESTS; ROC CURVE;

EID: 44449153017     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2008.04.028     Document Type: Article

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