College of Liberal Arts & Sciences

A novel statistical-thermodynamic method for computation of the protein-ligand association entropy: the profound consequences for docking accuracy.

Dec 22, Thu, 2005
11:00am - 12:00pm, International Room, Kansas Union

Anatoly Ruvinsky

The Center for Bioinformatics, The University of Kansas


I will present a novel method to estimate the contributions of translational, rotational and torsional entropy to protein-ligand binding affinity. The method is based on estimates of the configurational integral through the sizes of clusters obtained from multiple docking positions. The method is validated on a set of 135 PDB protein-ligand complexes by comparing the averaged root-mean square deviations (RMSD) of the top-scored ligand docked positions, accounting and not accounting for entropy contributions, relative to the experimentally determined positions.

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