Machine learning – Predicting Ames mutagenicity of small molecules
Charmaine S.M. Chu, Jack D. Simpson, Paul M. O’Neill, Neil G. Berry
Topics & Concepts
Support vector machineRandom forestTest setQuantitative structure–activity relationshipAmes testIn silicoMolecular descriptorCross-validationArtificial intelligenceGradient boostingComputer scienceMachine learningTraining setSensitivity (control systems)ChemistryBiologyBiochemistryGeneticsEngineeringBacteriaGeneElectronic engineeringSalmonellaComputational Drug Discovery MethodsMachine Learning in Materials ScienceAnalytical Chemistry and Chromatography