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.