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RESEARCH PRODUCT
Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.
Facundo Pérez-giménezPiedad Medina-casamayorMiguel Murcia-solerWladimiro Diaz-villanuevaM. Teresa Salabert‐salvadorF. J. García-marchsubject
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)Softwaredescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-03-01 | Journal of molecular graphicsmodelling |