- 12:06pm August 24, 2017
- 970 views
We are excited to announce that the SAMPL6 host-guest challenge is now open!
Details and a link to the data package are available at the D3R SAMPL6 page. Note that, unlike in prior challenges, the data package is now being provided via GitHub. This is because the D3R site is being updated, and also to facilitate revision control. If you want to join SAMPL6, please sign up on not only the D3R site, but also the GitHub site (“watch” the repository), to make sure you receive all relevant notifications.
- 01:32pm May 2, 2017
- 1097 views
As you may know, the SAMPL series of blinded prediction challenges focuses on relatively simple, but still difficult, challenges, such as the prediction of hydration free energies, distribution coefficients, host-guest binding affinities, and affinities of small molecules for model binding sites in proteins. SAMPL thus complements D3R, which focus on systems of direct pharmaceutical interest.
Organizers of SAMPL are now developing plans for future challenges and seeking funding to support them. Your input is invited via a brief survey, which is accompanied by a draft roadmap of activities over the next ~5 years.