We’ve been working on planning future iterations of the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges, and have given a lot of thought to how to design SAMPL challenges in order to systematically advance predictive modeling for pharmaceutical drug discovery and molecular design. In our view, we need a series of blind predictive challenges specifically tailored to focus on the major challenges impairing accuracy. [More…]
We’ve migrated our website to be hosted on Amazon Web Services (AWS) and use WordPress. Let us know what you think.
David L. Mobley has submitted a review paper on benchmark sets for binding free energy calculations titled Predicting binding free energies: Frontiers and benchmarks to bioRxiv and Annual Reviews in Biophysics. Check out the related Github repo for more info. [More…]