Computation of more channels in protein molecules

Authors:
P. Beneš;P. Medek;J. Sochor
Affiliations:
Faculty of informatics, Masaryk University, Czech republic;Faculty of informatics, Masaryk University, Czech republic;Faculty of informatics, Masaryk University, Czech republic
Venue:
EG VCBM'08 Proceedings of the First Eurographics conference on Visual Computing for Biomedicine
Year:
2008

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Abstract

In the process of designing drugs it is crucial to perform various analyses of cavities and channels in protein molecules. Chemists also require that more than one ideal channel be computed in a static protein molecule. Three basic approaches for computation of more than a single channel were introduced in recent publications. However, these approaches have several disadvantages. In this paper we propose a new adaptive method for computation of more channels. This new method is piloted on a real data and results are compared with channels identified by chemists as relevant. The comparison indicates that this method is a significant improvement over previous methods, as the method computes less number of similar and biochemically insignificant channels.