6533b826fe1ef96bd128485d
RESEARCH PRODUCT
Modeling anti-allergic natural compounds by molecular topology.
Ramón García-domenechMaria Galvez-llompartJ. Vicente De Julian-ortizRiccardo Zannisubject
Virtual screeningQuantitative structure–activity relationshipStereochemistryOrganic ChemistryDiosminDiscriminant AnalysisQuantitative Structure-Activity RelationshipGeneral MedicineComputational biologyLinear discriminant analysisModels BiologicalComputer Science Applicationschemistry.chemical_compoundHesperidinchemistryArtificial IntelligenceTest setDrug DiscoveryAnti-Allergic AgentsmedicineHumansNeural Networks ComputerMyricitrinNaringinmedicine.drugdescription
Molecular topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-08-01 | Combinatorial chemistryhigh throughput screening |