Comparison of MC4PC and MDL-QSAR rodent carcinogenicity predictions and the enhancement of predictive performance by combining QSAR models

This report presents a comparison of the predictive performance of MC4PC and MDL-QSAR software as well as a method for combining the predictions from both programs to increase overall accuracy. The conclusions are based on 10 × 10% leave-many-out internal cross-validation studies using 1540 training...

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Veröffentlicht in:	Regulatory toxicology and pharmacology 2007-12, Vol.49 (3), p.172-182
Hauptverfasser:	Contrera, Joseph F., Kruhlak, Naomi L., Matthews, Edwin J., Benz, R. Daniel
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Carcinogenicity Carcinogenicity Tests - methods Chemoinformatics Consensus prediction Data Interpretation, Statistical Databases, Factual Discriminant analysis E-state In silico Mice Models, Theoretical Pharmaceutical Preparations - administration & dosage Pharmaceutical Preparations - chemistry Predictive toxicology QSAR Quantitative Structure-Activity Relationship Rats Software Topological descriptors Toxicity Tests, Chronic - methods Toxicity Tests, Chronic - trends
Online-Zugang:	Volltext
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