tools
explore the features
of CAVER tools concept
learn more about
CAVER principles download
download latest build
and plugins help
user guide, examples,
publications

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.

HANDS-ON COMPUTATIONAL ENZYME DESIGN COURSE

user statistics

1219 citations
6648 registered users
112582x CAVER downloaded

news

other tools

acknowledgement