Human Oral Bioavailability Prediction of Four Kinds of Drugs

In the development of drugs intended for oral use, good drug absorption and appropriate drug delivery are very important. Now the predictions for drug absorption and oral bioavailability follow similar approach: calculate molecular descriptors for molecules and build the prediction models. This approach works well for the prediction of compounds which cross a cell membrane from a region of high concentration to one of low concentration, but it does not work very well for the prediction of oral bioavailability, which represents the percentage of an oral dose which is able to produce a pharmacological activity. The models for bioavailability had limited predictability because there are a variety of pharmacokinetic factors influencing human oral bioavailability. Recent study has shown that good quantitative relationship could be obtained for subsets of drugs, such as those that have similar structure or the same pharmacological activity, or those that exhibit similar absorption and metabolism mechanisms. In this work, using MLR (Multiple Linear Regression) and SVM (Support Vector Machine), quantitative bioavail-