Correlating 3D Structure to Human Intestinal Absorption

While the majority of published models are based on a limited number of drug molecules, especially the study of Zhao et al. (2001) provides the most extensive compilation from available literature data and a statistical model derived from those using Abraham descriptors. We used this carefully selected dataset to build a quantitative model for human intestinal absorption employing VolSurf descriptors (see Cruciani et al. 2000). 

A dataset of 169 drugs and drug-like molecules was extracted from the compilation of literature data from Zhao et al. (2001). These molecules are considered to have reliable data about human intestinal absorption. Biological data were used as percent human intestinal absorption (% HIA) for statistical analysis. All molecules were treated as neutral and converted into their 3D structures using CORINA (Sadowski et al. 1992). The molecules were not aligned to each 

Rugosity as ratio between total volume/total surface 

Volumes of interactions with GRID water probe at eight energy levels (- 0.2 to - 6.0 kcal/mol) 

Integy moments as distance from the center of mass to the center of interaction with the water probe eight energy levels 

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