QuantumTox: Utilizing quantum chemistry with ensemble learning for molecular toxicity prediction
Xun Wang, Lulu Wang, Shuang Wang, Yongqi Ren, Wenqi Chen, Xue Li, Peifu Han, Tao Song
Topics & Concepts
Computer scienceDecision treeDrug discoveryMachine learningArtificial intelligenceEnsemble learningGradient boostingDrug toxicityEnsemble forecastingQuantum chemistryRandom forestMoleculeChemistryToxicitySupramolecular chemistryBiochemistryOrganic chemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics