In this post, we'll show you how to go just one small step beyond our 1-Click Docking tool, and how this is actually a giant leap for your productivity.
If you're using our 1-Click Docking feature, you already know how simple and quick it is to get a first insight into about a ligand-target interaction and affinity: just draw in a ligand, select a target and push a button: within 60 seconds you are presented with your results. But what happens if you want to do a bit more than that, refine some parameters, dock more than one ligand in one go, customize the binding center or save your results permanently? You can do all this and more, although it might take two, or even three clicks (but not much more!), after a free signup.
The Workflow Builder follows the same flow as the 1-Click tools: there's an input, we do some processing and save it to an output. By default, the input is set to the Purchasable compounds collection, containing more than 4 million unique, purchasable compounds that have gone through our rigorous registration system, but you can also use your own collection of molecules, either by uploading an SDF file, or by drawing in a molecule, just as you did with the 1-Click tools:
Collection, whose name we can specify:
As a free registered user of mcule.com, you can dock 500 molecules each month for free. If you get the taste for docking, you can sign up for a 100k package.