Bias-correction of regression models: A case study on hERG inhibition

Journal of Chemical Information and Modeling

Volumn 49, Issue 6, 2009, Pages 1486-1496

  Hansen, Katja ^a   Rathke, Fabian ^a   Schroeter, Timon ^a   Rast, Georg ^b   Fox, Thomas ^c   Kriegl, Jan M ^c   Mika, Sebastian ^d  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b Departments of Drug Discovery Support   (Germany)

^c BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

^d idalab GmbH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; DECISION TREES; LEARNING SYSTEMS; MEAN SQUARE ERROR; MOLECULAR GRAPHICS; RANDOM ERRORS; SUPPORT VECTOR REGRESSION; THREE TERM CONTROL SYSTEMS;

EVALUATION STRATEGIES; GAUSSIAN PROCESSES; INHIBITION MODELS; MODEL PERFORMANCE; MOLECULAR DESCRIPTORS; MULTIPLE REGRESSION MODEL; ROOT MEAN SQUARED ERRORS; STATISTICAL LEARNING TECHNIQUES;

PREDICTIVE ANALYTICS;

POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMISTRY; DRUG ANTAGONISM; DRUG SCREENING; HUMAN; IC 50; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REPRODUCIBILITY;

DRUG EVALUATION, PRECLINICAL; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; INHIBITORY CONCENTRATION 50; NEURAL NETWORKS (COMPUTER); POTASSIUM CHANNEL BLOCKERS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; REPRODUCIBILITY OF RESULTS;

EID: 67650067615     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9000794     Document Type: Article

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