ADL: AutoDock Vina at mcule.com
rkiss at mcule.com
Wed May 30 01:54:12 PDT 2012
We are pleased to announce a major release of mcule. It includes
live-docking, property filtering, sampler filter, and a new table
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:
To get access to mcule, enter your e-mail address at: http://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.
More information about the autodock