Title: Development of a Web Service for the Investigation of Complexation by Cyclodextrins
VOLUME: 7 ISSUE: 3
Author(s):Zsolt Bikadi, Istvan Hazai, Laszlo Demko, Peter Hari and Eszter Hazai
Affiliation:Virtua Drug, Ltd., H-1015 Budapest, Csalogany st. 4C, Hungary.
Keywords:Cyclodextrin, Docking, Web server, Interaction surface, Complexation
Abstract: A free web service (http://Cycloserver.organic.hu) was developed whereby cyclodextrin complexation of molecules can be estimated using molecular docking methodology. 98 various cyclodextrins were prepared in a dock-ready form on the server. Besides docking energy, the contact surface of the complex and dimerization energy of cyclodextrin hosts were calculated as well.
