0000000000922141

AUTHOR

M. Teresa Salabert‐salvador

showing 3 related works from this author

Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.

2003

Abstract The aim of the work was to discriminate between antibacterial and non-antibacterial drugs by topological methods and to select new potential antibacterial agents from among new structures. The method used for antibacterial activity selection was a linear discriminant analysis (LDA). It is possible to obtain a QSAR interpretation of the information contained in the discriminant function. We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new antibacterial agents.

Models MolecularQuantitative structure–activity relationshipMolecular StructureComputer sciencebusiness.industryDiscriminant AnalysisQuantitative Structure-Activity RelationshipPattern recognitionLinear discriminant analysisTopologyComputer Graphics and Computer-Aided DesignDiscriminant function analysisAnti-Infective AgentsSimple (abstract algebra)Drug DesignMaterials ChemistryComputer SimulationArtificial intelligencePhysical and Theoretical ChemistryAntibacterial activitybusinessSpectroscopySelection (genetic algorithm)SoftwareJournal of molecular graphicsmodelling
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Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions

2000

The molecular topology model and discriminant analysis have been applied to the prediction and QSAR interpretation of some pharmacological properties of hypolipaemic drugs using multivariable regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies done on the selected prediction models confirmed the goodness of the fits. The method used for hypolipaemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and design of new hypolip…

Quantitative structure–activity relationshipComputer sciencebusiness.industryMultivariable calculusPattern recognitionGeneral ChemistryLinear discriminant analysisComputer Science ApplicationsInterpretation (model theory)Computational Theory and MathematicsArtificial intelligenceMolecular topologybusinessInformation SystemsJournal of Chemical Information and Computer Sciences
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ChemInform Abstract: Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions.

2010

The molecular topology model and discriminant analysis have been applied to the prediction and QSAR interpretation of some pharmacological properties of hypolipaemic drugs using multivariable regre...

Quantitative structure–activity relationshipChemistrybusiness.industryMultivariable calculusPattern recognitionGeneral MedicineArtificial intelligenceMolecular topologybusinessLinear discriminant analysisInterpretation (model theory)ChemInform
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