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RESEARCH PRODUCT
Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions
R. A. Cercós-del-pozoM. Teresa Salabert‐salvadorFrancisco J. Garcia‐marchFacundo Perez‐gimenezsubject
Quantitative structure–activity relationshipComputer sciencebusiness.industryMultivariable calculusPattern recognitionGeneral ChemistryLinear discriminant analysisComputer Science ApplicationsInterpretation (model theory)Computational Theory and MathematicsArtificial intelligenceMolecular topologybusinessInformation Systemsdescription
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 hypolipaemic agents.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-02-08 | Journal of Chemical Information and Computer Sciences |