Fig. 2. Waterfall plot showing the PoseBusters tests as filters for the TankBind predictions on the Astex Diverse data set. The tests in the PoseBuster test suits are described in Table 4. The leftmost (dotted) bar shows the number of complexes in the test set. The red bars show the number of predictions that fail with each additional test going from left to right. The rightmost (solid) bar indicates the number of predictions that pass all tests, i.e. those that are ‘PB-Valid’. For the 85 test cases in the Astex Diverse set 50 (59%) predictions have RMSD within 2 Å RMSD and 5 (5.9%) pass all tests. Fig. S5 and S6 in the ESI† show waterfall plots for all methods and both data sets.