Free energy methods for pharmaceutical drug discovery
Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman
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…]
Plans are starting to shape up for the SAMPL6 blind prediction challenge, coming later this year! (Our overall SAMPL initiative is still unfunded and we need your input, but we are able to proceed with SAMPL6).
SAMPL6 will focus on host-guest binding on some familiar systems, as well as logD prediction with known (provided) pKa values for a series of small organic compounds. [More…]