Search results for "LDA-assisted QSAR model"

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Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…

2008

The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…

Virtual screeningQuantitative structure–activity relationshipAnabolismChemical PhenomenaQuantitative Structure-Activity RelationshipComputational biologyLDA-assisted QSAR modelLigandsPattern Recognition AutomatedAnabolic AgentsMolecular descriptorCluster AnalysisComputer SimulationVirtual screeningMolecular StructureChemistryChemistry PhysicalDiscriminant AnalysisReproducibility of ResultsGeneral ChemistryLinear discriminant analysisCombinatorial chemistryAnabolic–androgenic ratioComputational MathematicsPattern recognition (psychology)Quantum and physicochemical molecular descriptorQuantum TheorySteroidsAnabolic–androgenic steroidAlgorithmsJournal of computational chemistry
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