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RESEARCH PRODUCT
Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs
Jorge GalvezRamón García-domenechJ.v. De Julián-ortizM.j. DuartRafael GozalbesG.m. Antón-fossubject
Quantitative structure–activity relationshipChemistryQuantitative Structure-Activity RelationshipPharmaceutical SciencePlasma levelsPharmacologyModels BiologicalLethal Dose 50Structure-Activity RelationshipPharmacokineticsPredictive Value of TestsHistamine H1 AntagonistsRegression AnalysisAntihistaminic drugsMolecular topologyBiological systemdescription
We used molecular connectivity to search mathematical models for predicting physico-chemical (e.g. the partition coefficient, P), pharmacokinetic (e.g. the time of maximum plasma level, and toxicological properties (lethal dose, LD) for a group of antihistaminic drugs. The results obtained clearly reveal the high efficiency of molecular topology for the prediction of these properties. Randomization and cross-validation by use of leave-one-out tests were also performed in order to assess the stability and the prediction ability of the connectivity functions selected.
year | journal | country | edition | language |
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2002-10-01 | International Journal of Pharmaceutics |