6533b823fe1ef96bd127f7c7
RESEARCH PRODUCT
Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.
Luis E. Bruno-blanchJorge GalvezRamón García-domenechsubject
Virtual screeningBasis (linear algebra)Databases FactualMolecular StructureChemistryOrganic ChemistryClinical BiochemistryPharmaceutical ScienceDiscriminant AnalysisQuantitative Structure-Activity RelationshipTopologyLinear discriminant analysisBiochemistryDatabase indexChemical diversityDrug DesignDrug DiscoveryMolecular MedicineAnticonvulsantsComputer SimulationMolecular BiologyAnticonvulsant drugsTopology (chemistry)description
A topological virtual screening (tvs) test is presented, which is capable of identifying new drug leaders with anticonvulsant activity. Molecular structures of both anticonvulsant-active and non active compounds, extracted from the Merck Index database, were represented using topological indexes. By means of the application of a linear discriminant analysis to both sets of structures, a topological anticonvulsant model (tam) was obtained, which defines a connectivity function. On the basis of this model, 41 new structures with anticonvulsant activity have been identified by a topological virtual screening.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-07-23 | Bioorganicmedicinal chemistry letters |