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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.

SAMPL Organizers

Prof. John Chodera, Memorial Sloan Kettering Cancer Center, New York, NY
Prof. Michael K. Gilson, UC San Diego, La Jolla, CA
Prof. David Mobley, UC Irvine, Irvine, CA
Prof. Michael Shirts, U. of Colorado, Boulder, CO

SAMPL Committee of Consultants

Dr. Robert Abel, Schrodinger, Inc.
Prof. Bruce Gibb, Tulane University
Prof. Lyle Isaacs, University of Maryland, College Park
Dr. Paul Labute, Chemical Computing Group
Dr. Anthony Nicholls, OpenEye Scientific Software
Prof Vijay Pande, Stanford University

References

Geballe, Skillman, Nicholls, Guthrie & Taylor, J. Computer-Aided Molecular Design, 24:259-279, 2010.
Special issue of J. Computer-Aided Molecular Design, volume 26(5), 2012
Special issue of J. Computer-Aided Molecular Design, volume 28(3), 2014
Special issue of J. Computer-Aided Molecular Design, volume 28(4), 2014



(Dates shown below are currently subject to adjustment.)

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