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American Chemical SocietyChemical InformationQuantitative Structure-Activity RelationshipTopological IndicesOrganic CompoundsMolecular SimilarityMolecular StructureChemical StructureMultiple Linear RegressionTopological IndexQuantitative Structure-activity RelationshipsSubstructure SearchingAqueous SolubilityDrug DiscoveryNeural NetworksTraining SetMolecular ConnectivitySimilarity SearchingData SetMolecular Diversity