November 2019 newsletter
Flare V3 release features fully validated and accessible FEP calculations and new workflows We are delighted to announce the release of Flare V3 ...
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?
Cresset’s popular XedTools package has been updated to include the next generation of our XED force field plus some exciting new features:
Read more. Register here to get your free 12 month license to XedMin and XedConvert or 1 month evaluation of XedeX.
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.
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.
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.