| Autor: |
Saiakhov, Roustem, Stefan, Liliana, Klopman, Gilles |
| Zdroj: |
Perspectives in Drug Discovery & Design; Sep2000, Vol. 19 Issue 1, p133-155, 23p |
| Abstrakt: |
A drug protein binding model was constructed on the basis of protein-affinity data for154 drugs. The Multiple Computer-Automated Structure Evaluation program (M-CASE) was used for the construction of the model, which separates the total data set into groups of drugs with common structural features. For each of these groups, a multiparameter Quantitative Structure–Activity Relationship (QSAR) was obtained. The most general structural fragment for all investigated drugs is a part of the phenyl ring. The lipophilicity represented by the octanol–water partition coefficient was also found to be a significant parameter for each local QSAR. The model was shown to be able to predict correctly the percentage of drug bound in plasma for ∼80% of compounds with an average error of only ∼14%. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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