Research Article
A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule
Table 12
Retrieval results of top 1% and 5% for data set DS1 compared with LWDOSM and Lingo-DOSM.
| Activity index | Top 1% | Top 5% | GBMD | LINGO-DOSM | LWDOSM | GBMD | LINGO-DOSM | LWDOSM |
| 31420 | 60.93 | 61.1 | 73.21 | 82.74 | 84.82 | 94.23 | 71523 | 26.49 | 26.1 | 20.4 | 52.92 | 50.11 | 43.5 | 37110 | 20.84 | 17.37 | 12.18 | 31.47 | 28.19 | 23.8 | 31432 | 40.71 | 38.63 | 36.03 | 74.24 | 75.27 | 68.18 | 42731 | 16.86 | 11.86 | 14.34 | 28.84 | 21.62 | 27.51 | 6233 | 8.16 | 11.46 | 9.36 | 18.28 | 25.73 | 16.32 | 6245 | 5.75 | 4.66 | 5.98 | 13.69 | 10.92 | 14.92 | 7701 | 10.86 | 10.38 | 8.98 | 24.61 | 22.99 | 24.31 | 6235 | 7.83 | 10.34 | 8.23 | 19.35 | 26.43 | 21.42 | 78374 | 8.03 | 12.01 | 11.66 | 15.8 | 18.3 | 20.4 | 78331 | 6.09 | 5.8 | 4.79 | 13.51 | 10.16 | 12.98 |
| Mean | 19.32 | 19.06 | 18.65 | 34.13 | 34.04 | 33.42 |
| Bold cells | 7 | 3 | 2 | 6 | 3 | 3 |
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