6533b836fe1ef96bd12a15ef
RESEARCH PRODUCT
Search of a topological pattern to evaluate toxicity of heterogeneous compounds.
I. Rı́os-santamarinaRamón García-domenechJ.v. De Julián-ortizM.j. DuartG.m. Antón-fosJorge GalvezJuan Manuel García-torrecillasC. De Gregorio-alapontsubject
Mathematical modelDatabases FactualMolecular Structurebusiness.industryBioengineeringGeneral MedicineModels TheoreticalMachine learningcomputer.software_genreLinear discriminant analysisStructure-Activity RelationshipTeratogensDrug DiscoveryToxicity TestsLinear ModelsMolecular MedicineArtificial intelligencebusinessBiological systemcomputerMathematicsForecastingdescription
Abstract Molecular connectivity has been applied to the search of mathematical models able to predict the carcinogenic and teratogenic activity of a wide group of structurally heterogeneous compounds. Through the linear discriminant analysis and the diagrams of distribution of pharmacological activity, the classification criteria that minimizes the percentage of error are established. The easiness and speed of the calculation of the descriptors used in this work make the models developed useful in data bases containing a huge number of compounds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-04-01 | SAR and QSAR in environmental research |