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The SAMPL project, initiated in 2008, has traditionally included not only protein-ligand modeling, but also challenges based on smaller molecular systems, such as the hydration free energies of small molecules and the binding thermodynamics of host-guest systems. Compact model systems like these embody critical elements of the physical chemistry of protein-ligand binding, while making it far easier to probe the accuracy of computational tools used to model protein-ligand interactions, and to identify and correct sources of error.
The D3R project is coordinating with the organizers of SAMPL to continue these exercises. In particular, while the D3R Grand Challenges will exclusively use traditional datasets comprising a protein target with multiple drug-like ligands, SAMPL will bring in other types of data to drive the evaluation and improvement of computational models intended for ultimate use in computer-aided drug design, with a particular focus on model systems amenable to study with detailed simulations and/or quantum chemical methodologies.
A tentative roadmap for SAMPL's future has been proposed and we are seeking funding for the proposed future activities. Results of the 2017 SAMPL Community Survey are also available, and indicate the community overwhelmingly supports these plans for SAMPL.
SAMPL6 involves two major categories of challenge, as detailed on the SAMPL6 page: Host-guest binding and physical property prediction. Host-guest binding input files are now available and forms for submission of predictions should be available soon; physical property challenge details should be available for by mid-October.
The challenge culminates with a workshop joint with D3R in La Jolla in February, 2017
(Dates shown below are currently subject to adjustment.)