Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs.
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.
Duart
M J
MJ
Dpto. de Química, Bioquímica y Biología Molecular, Facultad de Ciencias Experimentales y de la Salud, Universidad Cardenal Herrera-CEU, Av. Seminario s/n, 46113, Moncada, Valencia, Spain.
Antón-Fos
G M
GM
de Julian-Ortiz
J V
JV
Gozalbes
R
R
Gálvez
J
J
García-Domenech
R
R
D006634:Histamine H1 Antagonists / Q000009:adverse effects / Q000737:chemistry* / Q000493:pharmacokinetics; D007928:Lethal Dose 50; D008954:Models, Biological; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013329:Structure-Activity Relationship
D006634:Histamine H1 Antagonists