ADL: AutoDock Vina at mcule.com

Oleg Trott trott at scripps.edu
Wed May 30 16:48:49 PDT 2012


Dear Robert,

That looks very nice! I'm curious, what libraries do you screen, and
do the users need to contact the vendors themselves, or is the
ordering streamlined too? I'm assuming this is all done on Amazon's
EC2 ?

Best,
Oleg

On Wed, May 30, 2012 at 1:54 AM, Róbert Kiss <rkiss at mcule.com> wrote:
> 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
>
> --
>
> 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.
> ________________________________________________
> --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---



-- 
Oleg Trott, Ph.D. (Columbia University)

Staff Scientist in the Olson Lab
The Scripps Research Institute

http://olegtrott.com



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