CCL: Blinded prediction challenges for computer-aided drug design and free energy calculations



 Sent to CCL by: "Michael K Gilson" [mgilson]_[ucsd.edu]
 Dear Colleagues,
 We are pleased to announce the first in a series of community-wide, blinded
 prediction challenges related to computer-aided drug design and organized by
 the Drug Design Data Resource (D3R; drugdesigndata.org).
 Grand Challenge 2015: Prediction of ligand poses, and affinity rankings, for
 the protein targets HSP90 and MAP4K4.  Stage 1 predictions are due November
 16, 2015; Stage 2 predictions are due February 1, 2016. For details, and to
 sign up and participate, please see
 https://drugdesigndata.org/about/grand-challenge-2015
 SAMPL5: Prediction of aqueous host-guest binding free energies and,
 optionally, enthalpies for three host-guest series.  A series of
 aqueous-organic partition coefficients may also be added in the next several
 weeks. Predictions are due February 1, 2016. For details, and to
 participate, please see https://drugdesigndata.org/about/sampl5.
 These challenges are organized by the Drug Design Data Resource, which is
 based at UC San Diego and supported by a grant (U01GM111528) from the NIH's
 National Institute of General Medical Sciences.  They are made possible by
 generous donations of data, pre-publication, from AbbVie, Genentech, the
 CSAR initiative at U. Michigan, and Professors Lyle Isaacs (U. Maryland) and
 Bruce Gibb (Tulane U.)
 Best regards,
 Rommie Amaro, Stephen Burley, Vicki Feher and Michael Gilson
 Grand Challenge Organizers
 John Chodera, Michael Gilson, David Mobley, and Michael Shirts
 SAMPL Organizers