CINF 63 |
| The eHiTS[1] scoring function departs from traditional atom-based scoring, uses a novel concept of scoring interactions based on Interacting Surface Points (ISP). Statistically derived empirical function is constructed using 4-parameter geometric description of the relationship between ISP pairs. The energy associated with ISP pairs is deduced from statistics using the Boltzmann distribution function. Temperature factors were considered to account for variable uncertainty of the atom positions in PDB X-ray structures. Additional scoring terms: desolvation energy, ligand conformational strain, entropy loss upon binding, pose depth within the binding pocket and reproduction of key interaction patterns. Receptor cavities are automatically clustered based on shape and surface similarity and specific weight sets are adapted for each cluster. Results are demonstrated on the Acetylcholine Binding Protein (AChBP) with key cation-Pi interactions[2]. eHiTS produces the correct pose with the best score and gives good correlation with experimental binding affinities. [1] doi:10.1016/j.jmgm.2006.06.002 [2] doi:10.1038/sj.emboj.7600828008--> |
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Adaptive Scoring Functions
8:30 AM-11:45 AM, Wednesday, March 25, 2009 Salt Palace Convention Center -- 254 A, Oral
Division of Chemical Information |