Name
Abstract | ||
|---|---|---|
Cyclodextrins are cyclic oligosaccharides that are able to form water-soluble inclusion complexes with small molecules. Because of their complexing ability, they are widely applied in food, pharmaceutical and chemical industries. In this paper we describe the development of a free web-service, Cyclodextrin KnowledgeBase: ( http://www.cyclodextrin.net ). The database contains four modules: the Publication, Interaction, Chirality and Analysis Modules. In the Publication Module, almost 50,000 publication details are collected that can be retrieved by text search. In the Interaction and Chirality Modules relevant literature data on cyclodextrin complexation and chiral recognition are collected that can be retrieved by both text and structural searches. Moreover, in the Analysis Module, the geometries of small molecule-cyclodextrin complexes can be predicted using molecular docking tools in order to explore the structures and interaction energies of the inclusion complexes. Complex geometry prediction is made possible by the built-in database of 95 cyclodextrin derivatives, where the 3D structures as well as the partial charges are calculated and stored for further utilization. The use of the database is demonstrated by several examples. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1007/s10822-010-9368-y | Journal of computer-aided molecular design |
Keywords | Field | DocType |
Cyclodextrin,Interaction database,In silico prediction,Literature database,Chiral recognition | Chirality (chemistry),Docking (molecular),Ligand,Computational chemistry,Full text search,Small molecule,Chemistry,Partial charge,Web application,Bioinformatics,Cyclodextrin | Journal |
Volume | Issue | ISSN |
24 | 8 | 1573-4951 |
Citations | PageRank | References |
0 | 0.34 | 4 |
Authors | ||
12 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Eszter Hazai | 1 | 22 | 2.80 |
| Istvan Hazai | 2 | 8 | 0.76 |
| Laszlo Demko | 3 | 0 | 0.68 |
| Sandor Kovacs | 4 | 0 | 0.34 |
| David Malik | 5 | 1 | 0.77 |
| Peter Akli | 6 | 0 | 0.34 |
| Peter Hari | 7 | 1 | 0.77 |
| Julianna Szeman | 8 | 0 | 0.34 |
| Eva Fenyvesi | 9 | 0 | 0.34 |
| Edina Benes | 10 | 0 | 0.34 |
| Lajos Szente | 11 | 0 | 0.34 |
| Zsolt Bikadi | 12 | 14 | 1.70 |