Computation of more channels in protein molecules

Authors

Medek P., Beneš P., Sochor J.

Source

Proceedings Conference Visual Computing For Biomedicine (VCBM), Aire-la-Ville, Switzerland

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.

Source

Medek P., Beneš P., Sochor J.: Computation of more channels in protein molecules, Proceedings Conference Visual Computing For Biomedicine (VCBM), Aire-la-Ville, Switzerland, 45-51, 2008, ISBN 978-3-905674-13-2.
[BibTeX]


sign in

E-mail:
Password:   

Create new user account

Forgot your password? Please contact us at caver@caver.cz.

user statistics

524 citations
5930 registered users
85543x CAVER downloaded

news

February 26, 2018

CAVER was cited in the Proceedings of the National Academy of Sciences journal in article Tracking...

Read more

Caver Analyst 2.0 (Beta) has been just released. For more information see the download page.

Read more

February 13, 2018

CAVER was cited in the Proceedings of the National Academy of Sciences journal in article Capturing...

Read more


other tools

acknowledgement