Figure 10

ROCS versus AR at lower thresholds. AR-0.73 is compared with ROCS at the shape Tanimoto cut-offs 0.75, 0.80, and 0.85, represented by black boxes, and also at lower AR-0.73 cut-offs until a similar number of hits are found, represented by grey boxes. A) AR-0.73 retrieves a similar number of hits (grey boxes cut the 1.0 ratio line) by decreasing the shape Tanimoto threshold by 0.01, 0.008 and 0.006 at 0.75, 0.80 and 0.85, respectively. B) Percentage of ROCS compounds found by AR-0.73. Around 90% of the ROCS compounds are found for hit lists of the same size (grey boxes). C) The union between AR-0.73 and ROCS hit lists is close to the maximum when hit lists have a similar size (grey boxes).