Predictive potential of eigenvalue-based topological molecular descriptors

Izudin Redžepović, Boris Furtula

2020Journal of Computer-Aided Molecular Design27 citationsDOI

Topics & Concepts

Topological indexEigenvalues and eigenvectorsResolventMathematicsMolecular descriptorPartition (number theory)Molecular graphLaplace operatorEnergy (signal processing)Laplacian matrixGraphQuantitative structure–activity relationshipApplied mathematicsCombinatoricsStatisticsPure mathematicsMathematical analysisChemistryPhysicsQuantum mechanicsStereochemistryComputational Drug Discovery MethodsGraph theory and applicationsFree Radicals and Antioxidants