From: Critical Assessment of Small Molecule Identification 2016: automated methods
Allen | Kind | Ruttkies | ||||
---|---|---|---|---|---|---|
CFM orig +DB | CFMretrain+DB | MS-FINDER+MD | MetFrag+RT+Refs* | MetFrag+CFM+RT+Refs* | MetFrag+CFM+RT+Refs+MoNA* | |
Top 1 | 117 | 120 | 146 | 162 | 163 | 155 |
Top 3 | 159 | 160 | 162 | 183 | 180 | 182 |
Top 10 | 182 | 182 | 174 | 191 | 199 | 194 |
Mean rank | 14 | 13.62 | 6.4 | 7.04 | 5.39 | 4.25 |
Median rank | 1 | 1 | 1 | 1 | 1 | 1 |
Mean RRP | 0.969 | 0.971 | 0.904 | 0.987 | 0.989 | 0.990 |
Median RRP | 1 | 1 | 1 | 1 | 1 | 1 |
Gold | 124 | 128 | 148 | 168 | 174 | 167 |
Formula 1 | 3798 | 3861 | 4011 | 4469 | 4509 | 4437 |
Medal score | 687 | 700 | 766 | 855 | 856 | 840 |
Q_10 | 1 | 1 | 1 | 1 | 1 | 1 |
Q_25 | 1 | 1 | 1 | 1 | 1 | 1 |
Q_50 | 1 | 1 | 1 | 1 | 1 | 1 |
Q_75 | 3 | 3 | 2 | 1 | 1 | 2 |
Q_90 | 13.7 | 14.0 | 15.0 | 5.0 | 5.0 | 4.3 |