Representative feature selection of molecular descriptors in QSAR modeling
Jingshan Li, Dehan Luo, Tengteng Wen, Qi Liu, Zhuofeng Mo
Topics & Concepts
Quantitative structure–activity relationshipFeature selectionMolecular descriptorChemistryRedundancy (engineering)Feature (linguistics)Chemical spaceArtificial intelligenceSelection (genetic algorithm)Pattern recognition (psychology)Data miningMachine learningComputer scienceDrug discoveryStereochemistryLinguisticsPhilosophyOperating systemBiochemistryComputational Drug Discovery MethodsSpectroscopy and Chemometric AnalysesMetabolomics and Mass Spectrometry Studies