Existing Computational Methods for ADME Properties

The process of intestinal absorption has three components (1) passive diffusion across the membrane, (2) active transport into the membrane, and 

Active transport mechanisms for the intestinal absorption of amino acids, oligopeptides, monosaccharides, monocarboxylic acids, phosphate, bile acids, and a number of vitamins have been identified and the review by Tsuji and Tamai provides an excellent summary of those mechanisms. The potential use of intestinal peptide and hepatic bile acid carriers to enhance drug absorption also has been reviewed. Structural and molecular modeling studies have postulated molecular structural features necessary for substrate recognition by the intestinal peptide carrier and the bile acid carrier.  

Achieving penetration of the blood-brain barrier (BBB) is a crucial requirement for certain classes of drugs. Several reviews have appeared on the problem of predicting BBB penetration.Models similar to those employed in the prediction of intestinal absorption have been developed for rat brain capillary 

The importance of various cytochrome P450 isoenzymes in drug metabo-and homology modeling of their structures has been reviewed  

The two most important CYP450 isozymes are CYP3A4 and CYP2D6, and we now review some of the more significant and recent work in pharmacophore modeling of these CYP450 isozymes. 

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