Contribution of molecular structures and quantum chemistry technique to root concentration factor: An innovative application of interpretable machine learning
Tengyi Zhu, Yu Zhang, Yi Li, Tianyun Tao, Cuicui Tao
Topics & Concepts
ChemistryLipophilicityMolecular descriptorBiological systemQuantitative structure–activity relationshipPartition coefficientEnvironmental chemistrySoil scienceEnvironmental scienceOrganic chemistryStereochemistryBiologyPesticide and Herbicide Environmental StudiesPharmaceutical and Antibiotic Environmental ImpactsComputational Drug Discovery Methods