Computation of more channels in protein molecules
| Authors | |
|---|---|
| Year of publication | 2008 |
| Type | Article in Proceedings |
| Conference | Proceedings of Visual Computing for Biomedicine |
| MU Faculty or unit | |
| 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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