Check out these slides on Caitlin Bannan’s SAMPL6 blind challenge entry on pKa prediction! She spent her summer doing an internship at OpenEye building a machine learning model for pKa prediction, and entered it in the recent SAMPL6 blind prediction challenge. She just spoke today at the OpenEye CUP meeting in Santa Fe on the results, and these are her slides. [More…]
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. [More…]