6533b872fe1ef96bd12d3a33

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-fos

subject

Quantitative structure–activity relationshipChemistryQuantitative Structure-Activity RelationshipPharmaceutical SciencePlasma levelsPharmacologyModels BiologicalLethal Dose 50Structure-Activity RelationshipPharmacokineticsPredictive Value of TestsHistamine H1 AntagonistsRegression AnalysisAntihistaminic drugsMolecular topologyBiological system

description

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.

https://doi.org/10.1016/s0378-5173(02)00352-6