Dear ACS COMP Community,
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:
o Ligand poses and/or affinities or affinity rankings for HSP90 with about 160 drug-like ligands
o Ligand poses and/or affinities or affinity rankings for MAP4K4 with about 30 drug-like ligands
o Binding thermodynamics of three synthetic hosts (miniature receptors) with multiple guests (ligands) in aqueous solution
o 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!
Rommie Amaro, Vicki Feher, Mike Gilson