Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 4, 2007, Pages 189-206

  Gavaghan, Claire L ^a   Arnby, Catrin Hasselgren ^a   Blomberg, Niklas ^a   Strandlund, Gert ^a   Boyer, Scott ^a  

^a ASTRAZENECA R AND D   (Sweden)

Author keywords

hERG; Hierarchical PLS modelling; Onion design; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; ELECTROPHYSIOLOGY; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS;

DRUG DISCOVERY; GLOBAL MODELS; HERG; HIERARCHICAL PLS MODELING; MODELING PERFORMANCE; ONION DESIGN; PLS MODELLING; QSAR; SCREENING DATA; TEMPORAL EVALUATION;

MOLECULES;

1 [2 (6 METHYL 2 PYRIDYL)ETHYL] 4 (4 METHYLSULFONYLAMINOBENZOYL)PIPERIDINE; ASTEMIZOLE; BUPIVACAINE; BUSPIRONE; CELECOXIB; CETIRIZINE; CISAPRIDE; CITALOPRAM; CLOMIPRAMINE; CLOZAPINE; DOFETILIDE; DONEPEZIL; FEXOFENADINE; FLUOXETINE; FLUVOXAMINE; HALOPERIDOL; LORATADINE; OLANZAPINE; PHENYTOIN; PIMOZIDE; POTASSIUM CHANNEL HERG; QUETIAPINE; QUINIDINE; RISPERIDONE; ROPINIROLE; SERTRALINE; SPARFLOXACIN; TERFENADINE; UNINDEXED DRUG; ZAFIRLUKAST;

ACCURACY; ANALYTICAL ERROR; ARTICLE; COMPUTER AIDED DESIGN; CORRELATION ANALYSIS; DATA BASE; DRUG RESEARCH; DRUG STRUCTURE; ELECTROPHYSIOLOGY; MATHEMATICAL COMPUTING; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 34047134980     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9095-6     Document Type: Article

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