Abstract
During the last decade, drug discovery process has been dramatically changed by new technologies such as combinatorial chemistry and high throughput screening. A tremendous number of compounds can be synthesized and screened routinely. However, most of drug candidates found by these technologies possess inappropriate pharmacokinetic properties and therefore fail during pre-clinical and clinical studies. To solve this problem, ADME screening has to be performed in the earlier stage of drug discovery. While Caco-2 cells and recombinant P 450 enzymes are being used as in vitro models for high throughput ADME screening, computational screening of virtual combinatorial libraries is increasingly an attractive approach in terms of speed and cost. In this article, we review the methods of analyzing structure/property relationship and the models of pharmacokinetic properties such as solubility, permeability, and metabolism.
