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Table 3 Results summary for additional Category 2 entries

From: Critical Assessment of Small Molecule Identification 2016: automated methods

  Allen Brouard Dührkop Ruttkies Vaniya Verdegem
  CFM_orig CFM_retrain CSI:IOKR_A CSI:IOKR_AR* CSI:IOKR_U CSI:FID CSI:FID_leaveout* MetFrag* MetFrag+CFM* MS−FINDER MAGMa+ MAGMa*
Top 1 Neg. 12 12 9 9 8 0 0 9 20 14 8 7
Top 1 Pos. 27 28 53 69 50 70 36 15 21 32 16 14
Top 1 39 40 62 78 58 70 36 24 41 46 24 21
Top 3 77 73 93 102 95 90 70 60 84 79 59 51
Top 10 123 116 118 131 118 100 88 108 127 101 105 106
Mean rank 47.98 44.53 127.3 95.09 123.3 25.17 52.02 51.92 33.97 19.75 70.79 70.24
Med. rank 6 7 5.25 4 5 1 3 8.75 6 3 9.8 9.8
Mean RRP 0.906 0.917 0.874 0.887 0.857 0.945 0.931 0.905 0.915 0.804 0.88 0.88
Med. RRP 0.987 0.985 0.988 0.993 0.98 1 0.995 0.98 0.991 0.922 0.972 0.969
Gold 53 52 73 91 70 74 41 32 51 61 35 31
Formula 1 1957 1900 2276 2500 2237 2156 1596 1593 2058 1867 1524 1463
Medal Sc. 275 269 375 442 371 396 252 198 292 305 195 175
Q_10 1 1 1 1 1 1 1 1 1 1 1 1.4
Q_25 2 2 1 1 1 1 1 3 2 1 3 3.5
Q_50 6 7 5.25 4 5 1 3 8.75 6 3 9.8 9.8
Q_75 36.25 27.63 55.5 36 78.75 6 17 37.88 25 17 66.1 64.5
Q_90 121.8 104.6 192.9 134.9 288.9 37.5 72.4 120.9 87.65 68.75 187.1 148.5
  1. The column header of entries used in Table 2 are given in italics. The best value per statistic is marked in bold. * indicates internal and post-competition submissions. Med. = median. Q_X indicates Xth quantile