COMP 225 |
| The comparison of the three-dimensional structures of protein molecules is a challenging problem. In this study, a new technique, which we call PPEST (Protein Property-Encoded Surface Translator), was developed based on the PEST algorithm for describing the shape and property distribution of proteins. This method uses a technique akin to ray-tracing to explore the volume enclosed by a protein. The triangulated protein surface subjected to internal ray-reflection is derived from the Gaussian Accessible surface provided by MOE which is calculated by the accessibility to solvent molecule modeled by a sphere. Probability distributions are derived from the ray-trace, and based on the geometry of the reflecting ray, and joint dependence on properties, such as the molecular lipophilicity and molecular electrostatic potential. These probability distributions, stored as histograms, make a unique profile for each protein and they are independent of molecular orientation. Similarity of two proteins is then derived from the profiles using proposed similarity metrics. The performance of the proposed approach was analyzed and it presented promising results. |
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Poster Session
6:00 PM-8:00 PM, Tuesday, 12 September 2006 Moscone Center -- Hall D, Poster
Sci-Mix
Division of Computers in Chemistry |