PocketGraph : graph representation of binding site volumes
The representation of small molecules as molecular graphs [1] is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison. Receptor-based methods in contrast mostly depend on more complex representations impeding simplified analysis and limiting the possibilities of property assignment. In this study we demonstrate that ligand-based methods can be applied to receptor-derived binding site analysis. We introduce the new method PocketGraph that translates representations of binding site volumes into linear graphs and enables the application of graph-based methods to the world of protein pockets. The method uses the PocketPicker [2] algorithm for characterization of binding site volumes and employs a Growing Neural Gas [3] procedure to derive graph representations of pocket topologies. Self-organizing map (SOM) projections revealed a limited number of pocket topologies. We argue that there is only a small set of pocket shapes realized in the known ligand-receptor complexes.
| Author: | Martin Weisel, Jan M. Kriegl, Gisbert Schneider |
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| URN: | urn:nbn:de:hebis:30-66680 |
| Document Type: | Article |
| Language: | English |
| Date of Publication (online): | 26.08.2009 |
| Year of first Publication: | 2009 |
| Publishing Institution: | Univ.-Bibliothek Frankfurt am Main |
| Source: | 4th German Conference on Chemoinformatics Goslar, Germany. 9–11 November 2008 ; Chemistry Central Journal 2009, 3(Suppl 1):P66 ; doi:10.1186/1752-153X-3-S1-P66 ; http://www.journal.chemistrycentral.com/content/3/S1/P66 |
| HeBIS PPN: | 215152123 |
| Institutes: | Biochemie und Chemie |
| Dewey Decimal Classification: | 540 Chemie und zugeordnete Wissenschaften |
| Sammlungen: | Universitätspublikationen |
| Note: | © 2009 Weisel et al; licensee BioMed Central Ltd. |
| Licence (German): | Veröffentlichungsvertrag für Publikationen ohne Print on Demand |





