Computation of more channels in protein molecules

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Authors

BENEŠ Petr MEDEK Petr SOCHOR Jiří

Year of publication 2008
Type Article in Proceedings
Conference Proceedings of Visual Computing for Biomedicine
MU Faculty or unit

Faculty of Informatics

Citation
Field Computer hardware and software
Keywords more channels;channel computation;protein;molecule
Description 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.
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