DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Benchmark Model Rank Results
blind-docking-on-pdbbind-1P2RANK+SMINA#1Top-1 RMSD (%<2): 20.4
blind-docking-on-pdbbind-1EQUIBIND+GNINA#3Top-1 RMSD (Med.): 4.9
blind-docking-on-pdbbind-1GNINA#4Top-1 RMSD (Med.): 7.7
blind-docking-on-pdbbindDIFFDOCK (40)#2Top-1 RMSD (%<2): 38.2±1.0Top-1 RMSD (Med.): 3.30±0.11
blind-docking-on-pdbbindDIFFDOCK (10)#3Top-1 RMSD (%<2): 35.0±1.4Top-1 RMSD (Med.): 3.56±0.05
blind-docking-on-pdbbindEQUIBIND+GNINA#5Top-1 RMSD (%<2): 28.8
blind-docking-on-pdbbindGNINA#7Top-1 RMSD (%<2): 22.9Top-1 RMSD (Med.): 7.7
blind-docking-on-pdbbindGLIDE#8Top-1 RMSD (%<2): 21.8Top-1 RMSD (Med.): 9.3
blind-docking-on-pdbbindQVINAW#9Top-1 RMSD (%<2): 20.9
blind-docking-on-pdbbindP2RANK+SMINA#10Top-1 RMSD (%<2): 20.4Top-1 RMSD (Med.): 6.9
blind-docking-on-pdbbindSMINA#11Top-1 RMSD (%<2): 18.7Top-1 RMSD (Med.): 7.1
blind-docking-on-pdbbindTANKBIND#13Top-1 RMSD (Med.): 4.0
blind-docking-on-pdbbindP2RANK+GNINA#14Top-1 RMSD (Med.): 5.5