Saturday, February 2, 2013

Introducing our new design

You might have noticed that mcule started looking a bit different (frankly, much better) in the last few days. To reflect the fact that we are no longer in beta, we've decided that our design needed to grow up as well. There are still some pieces that need to fall in place, and of course, we are continuously improving mcule, but we are excited to introduce the new site and show you some of the biggest improvements we've made.

The new Dashboard

When you are logged in, the first page you'll see from now on is the Dashboard. From here you'll be able to quickly access all areas of mcule: the 1-Click Applications, your recent Collections and search results as well as predefined Workflow templates you can use as jumping off points.

Restructured navigation

We've given more descriptive names to our Search and Screen features. From now on, you will be able to make simple Exact, Similarity and Substructure searches on the Find Chemicals page. The Workflow Builder is the new, more descriptive name for what was previously somewhat opaquely called Screen. We've moved their links around on the top navigation bar as well.

Pre-defined Workflows

We've added three workflow templates that are accessible from the Dashboard to help you get started using the Workflow Builder. Each template is usable by itself, but really, they are meant to show you how you can use our filters to achieve various tasks. Feel free to experiment!

Workflows now flow

We’ve split the form we’ve used previously into two, so it’s easier to see what the input and output is in the Workflow Builder. Sounds like a minor change, but we think it greatly clarifies how to better use this feature. For example, did you know that you can use any previous workflow's result as the input for the next one? T

Simplified input

If you just want to paste an InChI or a SMILES, why waste your time fiddling with the sketcher? Or, if you’d like to draw in your molecule, why would you need any other fields? Input is now quicker and easier, not to mention less confusing.

All the small things

Fixing the bug that's been bothering us for days or adding a small button to a page in just the right place is unlikely to make the headlines, but nevertheless they are important. Who knows, maybe you bumped into one of them and you'll be glad to know that it's fixed, or that it's there. We've collected some of the smaller but no less important changes we've made:

  • You can upload molecules directly when creating a new collection
  • When viewing a docking pose, the view is rotated around the docked ligand
  • When viewing a docking pose, the docking target's name brings you directly to the target's index page
  • Fixed issues with unnecessarily added or missing bonds in GLmol
  • In the Docking (Vina) filter, you can now specify a binding center by clicking on an atom in the viewer
  • Uploading a .sdf.gz no longer gives an error
  • You are now notified if you are over your limits before you submit a new screen job
  • You are now warned if you add the same property twice in the property filter
  • and various other fixes and improvements on the backend

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