An evaluation of existing QSAR models and structural alerts and development of new ensemble models for genotoxicity using a newly compiled experimental dataset
Prachi Pradeep, Richard Judson, David M. DeMarini, Nagalakshmi Keshava, Todd M. Martin, Jeffry L. Dean, Catherine F. Gibbons, Anita Simha, Sarah H. Warren, Maureen R. Gwinn, Grace Patlewicz
Topics & Concepts
Quantitative structure–activity relationshipIn silicoGenotoxicityComputational biologyAmes testRanking (information retrieval)Computer scienceBiologyMachine learningGeneticsGeneChemistrySalmonellaOrganic chemistryToxicityBacteriaCarcinogens and Genotoxicity AssessmentComputational Drug Discovery MethodsAnimal testing and alternatives