Exploring QSTR and toxicophore of hERG K+ channel blockers using GFA and HypoGen techniques

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 6, 2008, Pages 966-976

  Garg, Divita ^a   Gandhi, Tamanna ^a   Gopi Mohan, C ^a  

^a NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

Author keywords

2D QSTR; hERG inhibition; HypoGen; QT prolongation; Toxicophore

Indexed keywords

CATALYST ACTIVITY; CELLS; COMPUTER SOFTWARE; DATA STRUCTURES; LIPIDS; MATHEMATICAL MODELS; ROBUSTNESS (CONTROL SYSTEMS);

CATALYST SOFTWARE; CHANNEL BLOCKERS; MAMMALIAN CELLS; TOXICOPHORE;

TOXICITY;

1 [2 (6 METHYL 2 PYRIDYL)ETHYL] 4 (4 METHYLSULFONYLAMINOBENZOYL)PIPERIDINE; AMIODARONE; AMITRIPTYLINE; ASTEMIZOLE; AZIMILIDE; BEPRIDIL; CHLOROQUINE; CHLORPHENIRAMINE; CHLORPROMAZINE; CIPROFLOXACIN; CISAPRIDE; CLOZAPINE; CLOZAPINE N OXIDE; DESIPRAMINE; DILTIAZEM; DIPHENHYDRAMINE; DOFETILIDE; DOLASETRON MESILATE; DOMPERIDONE; DROPERIDOL; FLECAINIDE; GATIFLOXACIN; GRANISETRON; GREPAFLOXACIN; HALOFANTRINE; HALOPERIDOL; LIPID; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG; UNINDEXED DRUG;

ARTICLE; BINDING AFFINITY; CORRELATION COEFFICIENT; DRUG STRUCTURE; HYDROGEN BOND; HYDROPHOBICITY; IC 50; MAMMAL CELL; PHARMACOPHORE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QT PROLONGATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE TOXICITY RELATION; THERMODYNAMICS; TOXICOPHORE; VOLTAGE CLAMP;

HYDROGEN BONDING; HYDROPHOBICITY; MODELS, MOLECULAR; POTASSIUM CHANNEL BLOCKERS; POTASSIUM CHANNELS, VOLTAGE-GATED; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS;

MAMMALIA;

EID: 37349110689     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.08.002     Document Type: Article

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