Scientific publishing faces challenges and changes induced by the same forces which have reshaped the news industry and are reshaping the traditional publishing industry. You could say that the Internet changes every information-centric industry, but some industries are slower to change than others.
Caitlin C. Bannan, Kalistyn H. Burley, Michael Chiu, Michael R. Shirts, Michael K. Gilson, David L. MobleyIn the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of computational methods were represented by the 76 submissionsfrom 18 participating groups.
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…]
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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…]