Macs in Chemistry

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D3R Grand Challenge 4

 

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

dockedligand.png

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.

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