PREDICTION OF HUMAN INTESTINAL-ABSORPTION OF DRUG COMPOUNDS FROM MOLECULAR-STRUCTURE

The absorption of a drug compound through the human intestinal cell li ning 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 perc ent human intestinal absorption (%HIA) is an attractive alternative to experimental measurements. A data set of 86 drug and drug-like compou nds with measured values of %HIA taken from the literature was used to develop and test a QSPR model. The compounds were encoded with calcul ated molecular structure descriptors. A nonlinear computational neural network model was developed by using the genetic algorithm with a neu ral network fitness evaluator. The calculated %HIA (cHIA) model perfor ms well, with root-mean-square (rms) errors of 9.4%HIA units for the t raining set, 19.7%HIA units for the cross-validation (CV) set, and 16. 0%HIA units for the external prediction set.