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A Novel Approach to Reduce High-Dimensional Search Spaces for the Molecular Docking Problem

Dimitri Kuhn, Robert Günther, Karsten Weicker
In: Jörn Mehnen, Mario Köppen, Ashraf saad, Ashutosh Tiwari (eds.), Applications of Soft Computing, pp. 139-148, Berlin, Springer, 2009.



Molecular simulation docking has become an important contribution to pharmaceutical research. However, in the case of fast screening of many substances (ligands) for their potential impact on a pathogenic protein, computation time is a serious issue. This paper presents a technique to reduce the search space by keeping the ligands close to the surface of the protein. 


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