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Cyclodextrin Database works again
30 November, 2017
Cyclodextrin KnowledgeBase developed by a team headed by CycloLab works again after a technical break.
It is a complex web-service with 4 modules: The Publication Database helps to find the old CD-related literature, the Interaction Database helps to find the most proper CD for a guest molecule based on literature analogies, the Chirality module gives information on chiral recognition and Analysis module cyclodextrin complex geometry prediction to cyclodextrin hosts can easily be carried out. It is a free database originally for educational purposes, but can be useful for professionals as well.
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.
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