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Vol. 20 no. 1 2004, pages 45-50
Bioinformatics © Oxford University Press 2004; all rights reserved.

ClusPro: an automated docking and discrimination method for the prediction of protein complexes

Stephen R. Comeau 1, David W. Gatchell 2, Sandor Vajda 1,2 and Carlos J. Camacho 1,2,*

1 Bioinformatics Graduate Program and 2 Department of Biomedical Engineering, Boston University, 44 Cummington St, Boston, MA 02215, USA

Received on March 4, 2003 ; revised on May 19, 2003 ; accepted on July 22, 2003

Motivation: Predicting protein interactions is one of the most challenging problems in functional genomics. Given two proteins known to interact, current docking methods evaluate billions of docked conformations by simple scoring functions, and in addition to near-native structures yield many false positives, i.e. structures with good surface complementarity but far from the native.

Results: We have developed a fast algorithm for filtering docked conformations with good surface complementarity, and ranking them based on their clustering properties. The free energy filters select complexes with lowest desolvation and electrostatic energies. Clustering is then used to smooth the local minima and to select the ones with the broadest energy wells—a property associated with the free energy at the binding site. The robustness of the method was tested on sets of 2000 docked conformations generated for 48 pairs of interacting proteins. In 31 of these cases, the top 10 predictions include at least one near-native complex, with an average RMSD of 5 Å from the native structure. The docking and discrimination method also provides good results for a number of complexes that were used as targets in the Critical Assessment of PRedictions of Interactions experiment.

Availability: The fully automated docking and discrimination server ClusPro can be found at http://structure.bu.edu

Contact: ccamacho{at}bu.edu

* To whom correspondence should be addressed.


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