A worldwide e-Infrastructure for NMR and structural biology

User-friendly ligand docking on desktop grids

The following announcement should be of interest to those of you working in the field of protein-ligand interactions.

MTA SZTAKI and the University of Westminster are proud to announce the opening of a public Molecular Docking Science Gateway. The gateway is freely accessible for bio-scientists and powered by the WS-PGRADE portal and the SZTAKI Desktop Grid technologies. Interested users can visit the gateway website and create an account for themselves at https://autodock-portal.sztaki.hu/.

The docking experiments are executed on the public EDGeS@home desktop grid that offers the computational power of nearly 20,000 volunteer computers. The gateway currently supports three molecular docking scenarios for virtual screening and random blind docking. No specific computing expertise is required to execute the docking experiments as the execution is supported by an intuitive high level user interface. Please visit the gateway website for further information.

The gateway was developed within the framework of the EDGI (http://edgi-project.eu/) and SCI-BUS (http://www.sci-bus.eu/) European projects.

Best regards,

Tamas Kiss
Senior Lecturer
School of Electronics and Computer Science
Centre for Parallel Computing
Department of Business Information Systems
University of Westminster
115 New Cavendish Street
London W1W 6UW
Room: N5.106
Tel: 020 79115000 ext: 64526

Cite WeNMR/WestLife

Usage of the WeNMR/WestLife portals should be acknowledged in any publication:
"The FP7 WeNMR (project# 261572) and H2020 West-Life (project# 675858) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure and DIRAC4EGI service with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, RAL-LCG2, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, South Africa, Malaysia, Taiwan and the US Open Science Grid."
And the following article describing the WeNMR portals should be cited:
Wassenaar et al. (2012). WeNMR: Structural Biology on the Grid.J. Grid. Comp., 10:743-767.


The WeNMR Virtual Research Community has been the first to be officially recognized by the EGI.

European Union

WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572

WestLife, the follow up project of WeNMR is a Virtual Research Environment e-Infrastructure project funded under Horizon 2020. Contract no. 675858