Predicting the reproductive toxicity of chemicals using ensemble learning methods and molecular fingerprints
Huawei Feng, Li Zhang, Shimeng Li, Lili Liu, Tianzhou Yang, Pengyu Yang, Jian Zhao, Isaiah T. Arkin, Hongsheng Liu
Topics & Concepts
Ensemble forecastingReproductive toxicityRandom forestEnsemble learningApplicability domainComputer scienceBoosting (machine learning)Support vector machineTraining setArtificial intelligenceMachine learningChemical toxicityReceiver operating characteristicToxicityQuantitative structure–activity relationshipChemistryOrganic chemistryComputational Drug Discovery MethodsEffects and risks of endocrine disrupting chemicalsAnimal testing and alternatives