Quantitative structure activity relationships (QSARs) and machine learning models for abiotic reduction of organic compounds by an aqueous Fe(II) complex
Yidan Gao, Shifa Zhong, Tifany L. Torralba–Sanchez, Paul G. Tratnyek, E. Weber, Yiling Chen, Huichun Zhang
Topics & Concepts
ChemistryUnivariateMolecular descriptorHOMO/LUMOAqueous solutionComputational chemistryQuantitative structure–activity relationshipMultivariate statisticsOrganic chemistryMoleculeMachine learningStereochemistryComputer scienceEnvironmental remediation with nanomaterialsPharmaceutical and Antibiotic Environmental ImpactsToxic Organic Pollutants Impact