GC 2 Ligand 33; Webinar plan

Dear Grand Challenge 2 Participant,

1. You may have noticed that the SMILES string for ligand FXR_033 does not match the ligand in the corresponding crystal structure. Roche scientists have explained to us that the ligand used to grow the crystal was in fact the N-oxide, but the pyridine appeared in the crystal structure instead. They attribute this either to oxidation occuring during the several days required for the crystal to grow, or possibly to the pyridine being present as an impurity (1% or less).  We will not include this ligand when evaluating your pose predictions, and we are considering whether to evaluate scoring of this ligand.
2. We would like to schedule a web-based conference to discuss this challenge on March 27, 2017.  Please save the date!  Also, if you are aware of any major scheduling conflicts, please let us know.

Happy docking!
The D3R Team