From owner-chemistry |-at-| ccl.net Fri Sep 18 21:19:01 2015 From: "Michael K Gilson mgilson^_^ucsd.edu" To: CCL Subject: CCL: Blinded prediction challenges for computer-aided drug design and free energy calculations Message-Id: <-51754-150918205204-15925-EjjkVOMaJJhYl8vZB4KiOw[#]server.ccl.net> X-Original-From: "Michael K Gilson" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 18 Sep 2015 17:51:52 -0700 MIME-Version: 1.0 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