Interested in predicting binding affinities? The SAMPL6 challenge is now live!
The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) series of blind challenges focuses on driving improvements in molecular modeling; in this sixth iteration of the challenge we have two new sets of host-guest binding data (from Gibb and Isaacs) for a new set of host-guest binding challenges. Additionally, we should shortly (thanks to Merck and the Chodera lab!) have new log D data for distribution coefficients. Please see the SAMPL website for details, and note that our input files are available on the SAMPL6 GitHub repo!
-David Mobley on behalf of the SAMPL organizers (Gilson, Chodera, Shirts)