Macs in Chemistry

Insanely Great Science

D3R Grand Challenge 4


I've written a couple of tutorials on docking here and here that have been popular pages.


The tools used for docking are being regularly updated and so the D3R Grand Challenge 4, a new blinded prediction challenge for protein-ligand poses and affinities is an invaluable data point for comparison of the current state of play.

The Grand Challenge 4 (GC4) will open on September 4, with the following submission deadlines:

  • Stage 1a, cross-docking challenge: October 4
  • Stage 1b, self-docking challenge: October 19
  • Stage 2. affinity ranking and free energies: December 4

Challenge components will include:

  • Affinity ranking of ~450 Cathepsin S inhibitors from the same large dataset drawn from in GC3
  • Affinity ranking of ~150 beta secretase 1 (BACE) inhibitors
  • Pose prediction of 20 BACE inhibitors
  • Free energy prediction challenges suitable for alchemical free energy methods, for both Cathepsin and BACE

Full details will be published on the Drug Design Data Resource site.

blog comments powered by Disqus