alexa Prediction of human intestinal absorption of drug compounds from molecular structure.
Pharmaceutical Sciences

Pharmaceutical Sciences

Journal of Bioequivalence & Bioavailability

Author(s): Wessel MD, Jurs PC, Tolan JW, Muskal SM

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Abstract The absorption of a drug compound through the human intestinal cell lining is an important property for potential drug candidates. Measuring this property, however, can be costly and time-consuming. The use of quantitative structure-property relationships (QSPRs) to estimate percent human intestinal absorption (\%HIA) is an attractive alternative to experimental measurements. A data set of 86 drug and drug-like compounds with measured values of \%HIA taken from the literature was used to develop and test a QSPR mode. The compounds were encoded with calculated molecular structure descriptors. A nonlinear computational neural network model was developed by using the genetic algorithm with a neural network fitness evaluator. The calculated \%HIA (cHIA) model performs wells, with root-mean-square (rms) errors of 9.4\%HIA units for the training set, 19.7\%HIA units for the cross-validation (CV) set, and 16.0\%HIA units for the external prediction set.
This article was published in J Chem Inf Comput Sci and referenced in Journal of Bioequivalence & Bioavailability

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