Development of a Web Service for the Investigation of Complexation by Cyclodextrins

Zsolt      Bikadi; Istvan      Hazai; Laszlo      Demko; Peter      Hari; Eszter      Hazai

doi:10.2174/157018010790596704

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.

Keywords: Cyclodextrin, Docking, Web server, Interaction surface, Complexation

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Letters in Drug Design & Discovery

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

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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.

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Bikadi Zsolt, Hazai Istvan, Demko Laszlo, Hari Peter and Hazai Eszter, Development of a Web Service for the Investigation of Complexation by Cyclodextrins, Letters in Drug Design & Discovery 2010; 7 (3) . https://dx.doi.org/10.2174/157018010790596704