Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs.
作者： M.J. Duart , G.M. Antón-Fos , J.V.de Julian-Ortiz , R. Gozalbes , J. Gálvez
DOI: 10.1016/S0378-5173(02)00352-6
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摘要: We used molecular connectivity to search mathematical models for predicting physico-chemical (e.g. the partition coefficient, P), pharmacokinetic time of maximum plasma level, and toxicological properties (lethal dose, LD) a group antihistaminic drugs. The results obtained clearly reveal high efficiency topology prediction these properties. Randomization cross-validation by use leave-one-out tests were also performed in order assess stability ability functions selected.
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