0000000000589841

AUTHOR

Lăcrămioara Popa

showing 2 related works from this author

Molecular connectivity to find β-blockers with low toxicity

1997

Abstract Molecular connectivity has been used to find new β-blocker drugs using linear discriminant analysis and connectivity functions with different topological descriptors. Among the selected compounds stands out the probucol and the β-carotene. Both of them interact with β adrenoceptors.

Molecular modelLow toxicityChemistryStereochemistryOrganic ChemistryClinical BiochemistryProbucolPharmaceutical ScienceLinear discriminant analysisBiochemistryβ adrenoceptorDrug DiscoverymedicineMolecular Medicineβ adrenergic receptorMolecular Biologymedicine.drugBioorganic & Medicinal Chemistry Letters
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Pharmacological distribution diagrams: a tool for de novo drug design.

1996

Abstract Discriminant analysis applied to SAR studies using topological descriptors allows us to plot frequency distribution diagrams: a function of the number of drugs within an interval of values of discriminant function vs. these values. We make use of these representations, pharmacological distribution diagrams (PDDs), in structurally heterogeneous groups where generally they adopt skewed Gaussian shapes or present several maxima. The maxima afford intervals of discrimianant function in which exists a good expectancy to find new active drugs. A set of β-blockers with contrasted activity has been selected to test the ability of PDDs as a visualizing technique, for the identification of n…

Distribution (number theory)GaussianAdrenergic beta-AntagonistsBiophysicsInterval (mathematics)Machine learningcomputer.software_genreBiochemistryPlot (graphics)symbols.namesakeDiscriminant function analysisComputer GraphicsPharmacokineticsMathematicsMolecular Structurebusiness.industryDiscriminant AnalysisPattern recognitionFunction (mathematics)Linear discriminant analysisDrug DesignsymbolsArtificial intelligenceMaximabusinesscomputerHalf-LifeJournal of molecular graphics
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