Computation of More Channels in Protein Molecules

Bene , Petr; Medek, Petr; Sochor, Jiri

Computation of More Channels in Protein Molecules

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Date

2008

Authors

Bene , Petr
Medek, Petr
Sochor, Jiri

Publisher

The Eurographics Association

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.

        @inproceedings{:10.2312/VCBM/VCBM08/045-051
,
booktitle = {Eurographics Workshop on Visual Computing for Biomedicine
},
editor = {Charl Botha and Gordon Kindlmann and Wiro Niessen and Bernhard Preim
},
title = {{Computation of More Channels in Protein Molecules
}},
author = {Bene , Petr and 
Medek, Petr and 
Sochor, Jiri
},
year = {2008
},
publisher = {The Eurographics Association
},
ISSN = {2070-5786
},
ISBN = {978-3-905674-13-2
},
DOI = {/10.2312/VCBM/VCBM08/045-051
}
}