February 2013 Newsletter

Newsletter 2013, Is Chocolate Druggable?
This month Dr Rae Lawrence takes her inspiration from shop shelves groaning with early Easter eggs as she applies desktop virtual screening to theobromine, that magic substance found in her favorite food. Read on to find the answer to her question: Is chocolate druggable?

New Release of XedTools

Cresset’s popular XedTools package has been updated to include the next generation of our XED force field plus some exciting new features:

  • easily minimize ligands within a protein active site using XedMin
  • improved performance of our conformation hunter XedeX
  • create 3D representations of molecules from smiles strings or 2D sdf files with XedConvert.

Read more.  Register here to get your free 12 month license to XedMin and XedConvert or 1 month evaluation of XedeX.

Field Based Chemistry 2013 – Register Now

Registration is now open for attendance at Cresset’s user group meetings:

The meetings are made available at no cost to delegates and include: scientific program; hands-on software workshop; the opportunity to network with the Cresset team and other delegates.

There is still the opportunity to speak or present a poster at the Europe event. Abstracts should be submitted by March 15th.

Using Scaffold Hopping to Search Nearby Chemical Space

Continuing his series of blogs on how computational chemistry can help to find new drugs from old, Dr Rob Scoffin, CEO of Cresset, examines scaffold hopping.  Making structural changes to an existing drug compound enables you to search the nearby chemical space.  The aim is to find a new compound with similar chemistry that retains the desired activity and also shows some improvement.  Read the article.

Great Communication Makes a Great Consulting Project

It’s fair to say that good communication can make or break almost any scientific project, but it is particularly important when working in a consulting model. Dr Martin Slater, Director of Consulting at Cresset, shares how vital it is to have good communication between medicinal chemists and computational chemists. Read more.