6533b7d5fe1ef96bd1264f1d
RESEARCH PRODUCT
Application of molecular topology to the prediction of potency and selection of novel insecticides active against malaria vectors
Ramón García-domenechJ.v. De Julián-ortizJorge Galvezsubject
Quantitative structure–activity relationshipChemistryStereochemistryPotencyComputational biologyPhysical and Theoretical ChemistryMolecular topologyCondensed Matter PhysicsMalaria vectorBiochemistrySelection (genetic algorithm)description
Abstract A study on the basis of molecular topology has been carried out to predict the potency of insecticides active against malaria vectors (Culex) as well as to select novel compounds potentially active on those vectors. The results, performed over two sets of compounds, namely hormone-like and ‘common’ or wide-spectra insecticides, demonstrate that the adequate combination of topological charge indices and simple topological-geometric indices, yield very good results in both, the prediction of potency and the selection of new insecticides. Further development should be addressed in the future; however, the achievement described here is extremely encouraging.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-08-01 | Journal of Molecular Structure: THEOCHEM |