From owner-chemistry@ccl.net Fri Jan 29 13:56:01 2016
From: "Michael K Gilson mgilson+/-ucsd.edu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Invitation to D3R Blind Challenge Workshop, March 9-11, La Jolla, CA
Message-Id: <-51990-160129132647-11389-NFaZS08/glcTn1Y+TXyF/Q!A!server.ccl.net>
X-Original-From: "Michael K Gilson" <mgilson{=}ucsd.edu>
Date: Fri, 29 Jan 2016 13:26:45 -0500


Sent to CCL by: "Michael K Gilson" [mgilson^-^ucsd.edu]
Dear Colleagues:

We are pleased to invite you to the first Drug Design Data Resource (D3R) 
workshop, March 9-11, at UC San Diego, in La Jolla, CA!

D3R is an NIH-sponsored initiative to drive validation and improvement of 
computer-aided drug design (CADD) methods through community-wide, blind 
prediction challenges, as well as the interchange of high quality 
protein-ligand data sets and computational workflows.

The main purpose of the workshop is to present and discuss outcomes of 
the current challenge, which closes February 1 and includes predictions 
of: 

Grand Challenge 2015
  -Ligand poses and/or affinities or affinity rankings for HSP90 with 
about 160 drug-like ligands
  -Ligand poses and/or affinities or affinity rankings for MAP4K4 with 
about 30 drug-like ligands

SAMPL5
  -Binding thermodynamics of three synthetic hosts (miniature receptors)     
with multiple guests (ligands) in aqueous solution
  -Cyclohexane/water distribution coefficients for about 50 drug-like 
compounds

The workshop will also be a forum to discuss outcomes, best practices, 
and plans for future challenges and workshops. As detailed in the 
preliminary agenda, it will include talks by challenge participants, as 
well as industrial and academic researchers interested in fostering data 
sharing and the evaluation and effective use of CADD technologies. 

Registration is affordable, and further discounted for students and 
postdocs.  We look forward to seeing you there!

Please see URLs below for further information and registration.

Best regards,
Rommie Amaro, Vicki Feher, Mike Gilson


Drug Design Data Resource (D3R): https://drugdesigndata.org/

D3R Workshop: https://drugdesigndata.org/about/1st-annual-d3r-workshop

Grand Challenge 2015: https://drugdesigndata.org/about/grand-challenge-
2015

SAMPL5: https://drugdesigndata.org/about/sampl5

Preliminary workshop agenda: https://drugdesigndata.org/upload/community-
components/D3R_flyer_f7e6c85504ce6e82.pdf

Registration page: https://www.regonline.com/D3R