Environment-friendly PCN derivatives design and environmental behavior simulation based on a multi-activity 3D-QSAR model and molecular dynamics
Wenwen Gu, Qing Li, Yu Li
Topics & Concepts
Quantitative structure–activity relationshipMolecular descriptorChemistryMolecular dynamicsBiological systemPollutantComputational chemistryBioconcentrationBiodegradationTaguchi methodsEnvironmental chemistryBiochemical engineeringStereochemistryOrganic chemistryComputer scienceMachine learningEngineeringBiologyBioaccumulationToxic Organic Pollutants ImpactComputational Drug Discovery MethodsPharmaceutical and Antibiotic Environmental Impacts