A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
Arpita Poddar, Ranita Pal, Chunying Rong, Pratim Kumar Chattaraj
Topics & Concepts
Quantitative structure–activity relationshipMathematicsMolecular descriptorEntropy (arrow of time)Linear regressionLipophilicityApplied mathematicsBiological systemChemistryStatisticsThermodynamicsStereochemistryBiologyPhysicsComputational Drug Discovery MethodsThermal and Kinetic AnalysisCrystallography and molecular interactions