Research Article
A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule
Table 5
Retrieval results of top 5% for data set DS1.
| Activity index | GBMD | SMILE | PCFP | ALOGP | MACCS | EPFP4 | CDKFP |
| 31420 | 82.74 | 83.45 | 45.95 | 45.08 | 55.41 | 76.76 | 80.27 | 71523 | 52.92 | 57.04 | 19.73 | 33.38 | 29.97 | 33.31 | 37.92 | 37110 | 31.47 | 33.77 | 27.99 | 26.71 | 34.7 | 39.96 | 37.26 | 31432 | 74.24 | 66.27 | 33.73 | 39.37 | 48.29 | 41.01 | 51.46 | 42731 | 28.84 | 24.00 | 19.32 | 12.91 | 19.36 | 20.71 | 23.2 | 6233 | 18.28 | 14.94 | 17 | 20.47 | 24.07 | 20 | 19.92 | 6245 | 13.69 | 13.46 | 10.08 | 10.59 | 11.06 | 12.65 | 17.88 | 7701 | 24.61 | 19.92 | 11.62 | 13.6 | 22.34 | 17.69 | 18.86 | 6235 | 19.35 | 21.04 | 13.51 | 14.71 | 20.33 | 17.82 | 19.21 | 78374 | 15.8 | 13.05 | 18.1 | 14.71 | 11.73 | 12.59 | 15.11 | 78331 | 13.51 | 14.25 | 11.23 | 9.97 | 14.35 | 9.37 | 10.55 |
| Mean | 34.13 | 32.84 | 20.75 | 21.95 | 26.51 | 27.44 | 30.15 |
| Bold cells | 4 | 2 | 1 | 0 | 2 | 1 | 1 |
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