ADL: AutoDock Vina at mcule.com

Róbert Kiss rkiss at mcule.com
Wed May 30 01:54:12 PDT 2012


Dear All,

We are pleased to announce a major release of mcule. It includes
live-docking, property filtering, sampler filter, and a new table
view.

Docking calculations are carried out by AutoDock Vina (version 1.1.2).
Target can be selected from ~10,000 prepared protein structures
(integrated from sc-PDB). Structures are automatically prepared by
AutoDockTools. Centre of the binding site is automatically determined
based on the position of the co-crystallized ligand. Live-docking
functionality allows you to browse the results as they are generated:
first molecules will typically appear in the result collection in 1-2
minutes. The maximum number of molecules for docking is currently set
to 500 per month. If you would like to dock more, contact us:
support at mcule.com

Besides docking, other available screening filters include: exact,
similarity, substructure searches, property filter and sampler filter.

In the new table view properties (incl. docking scores) can be easily
added/removed from the view. Our technology allows blindingly fast
sorting: millions of molecules can be done in a few seconds.

For a more detailed description of the mcule release, click here:
http://blog.mcule.com

To get access to mcule, enter your e-mail address at: http://mcule.com

Robert Kiss
CSO
mcule.com

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About mcule.com

Mcule.com is an online drug discovery platform providing a carefully
curated, up-to-date database of purchasable compounds integrated with
searching and screening tools and a fast molecule procurement service.


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