From: A novel hybrid ultrafast shape descriptor method for use in virtual screening
 | Descriptor | P2 | S1 | S2 | S3 | S4 | S5 | S6 | S7 | S8 | S9 | Average |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Recall 1% | Hybrid | 100.00 | 76.36 | 90.29 | 94.73 | 85.86 | 57.60 | 91.74 | 88.96 | 40.92 | 55.00 | 78.15 |
 | MACCS | 96.17 | 50.83 | 51.03 | 43.08 | 82.49 | 63.96 | 90.50 | 80.41 | 41.88 | 0.00 | 60.04 |
 | USR | 34.58 | 70.91 | 51.03 | 43.08 | 46.98 | 13.28 | 32.39 | 25.00 | 8.76 | 6.67 | 33.27 |
 | UF4 | 42.88 | 70.00 | 62.94 | 52.53 | 54.05 | 16.72 | 30.80 | 27.87 | 8.40 | 16.67 | 38.29 |
 | UF5 | 69.06 | 41.45 | 32.17 | 25.59 | 15.78 | 4.07 | 12.34 | 21.05 | 3.22 | 0.00 | 22.47 |
Recall 5% | Hybrid | 100.00 | 85.45 | 95.44 | 97.47 | 95.82 | 78.12 | 96.37 | 93.13 | 69.80 | 63.33 | 87.49 |
 | MACCS | 96.67 | 59.17 | 76.47 | 59.45 | 93.27 | 80.40 | 94.63 | 85.92 | 65.64 | 4.17 | 71.58 |
 | USR | 61.19 | 80.91 | 76.47 | 59.45 | 69.87 | 32.72 | 54.88 | 45.42 | 28.56 | 23.33 | 53.28 |
 | UF4 | 73.39 | 77.27 | 83.82 | 65.82 | 74.01 | 38.76 | 53.98 | 42.19 | 29.04 | 41.67 | 58.00 |
 | UF5 | 84.21 | 49.35 | 48.20 | 34.93 | 24.55 | 11.39 | 22.41 | 38.30 | 11.39 | 3.75 | 32.85 |
Precision | Hybrid | 0.94 | 0.80 | 0.91 | 0.80 | 0.79 | 0.62 | 0.90 | 0.78 | 0.58 | 0.42 | 0.75 |
 | MACCS | 0.93 | 0.07 | 0.87 | 0.77 | 0.67 | 0.62 | 0.89 | 0.71 | 0.53 | 0.00 | 0.61 |
 | USR | 0.12 | 0.55 | 0.23 | 0.38 | 0.50 | 0.13 | 0.36 | 0.41 | 0.03 | 0.00 | 0.27 |
 | UF4 | 0.32 | 0.69 | 0.17 | 0.51 | 0.71 | 0.08 | 0.51 | 0.49 | 0.27 | 0.00 | 0.38 |
 | UF5 | 0.21 | 0.52 | 0.37 | 0.44 | 0.64 | 0.16 | 0.49 | 0.27 | 0.04 | 0.00 | 0.32 |
AUC | Hybrid | 1.00 | 0.89 | 0.96 | 0.87 | 0.79 | 0.67 | 0.94 | 0.90 | 0.70 | 0.68 | 0.84 |
 | MACCS | 1.00 | 0.55 | 0.96 | 0.75 | 0.67 | 0.75 | 0.91 | 0.89 | 0.74 | 0.83 | 0.81 |
 | USR | 1.00 | 0.69 | 0.65 | 0.61 | 0.58 | 0.54 | 0.56 | 0.59 | 0.54 | 0.57 | 0.63 |
 | UF4 | 1.00 | 0.77 | 0.64 | 0.72 | 0.60 | 0.55 | 0.57 | 0.63 | 0.53 | 0.55 | 0.66 |
 | UF5 | 1.00 | 0.94 | 0.84 | 0.79 | 0.81 | 0.71 | 0.76 | 0.76 | 0.71 | 0.53 | 0.78 |
F-measure | Hybrid | 0.91 | 0.54 | 0.82 | 0.72 | 0.71 | 0.45 | 0.83 | 0.70 | 0.27 | 0.22 | 0.62 |
 | MACCS | 0.91 | 0.11 | 0.79 | 0.67 | 0.63 | 0.51 | 0.84 | 0.63 | 0.29 | 0.00 | 0.54 |
 | USR | 0.11 | 0.27 | 0.17 | 0.23 | 0.35 | 0.06 | 0.22 | 0.08 | 0.04 | 0.00 | 0.15 |
 | UF4 | 0.16 | 0.49 | 0.23 | 0.36 | 0.42 | 0.07 | 0.19 | 0.09 | 0.03 | 0.00 | 0.20 |
 | UF5 | 0.10 | 0.31 | 0.20 | 0.23 | 0.36 | 0.07 | 0.22 | 0.07 | 0.03 | 0.00 | 0.16 |
MCC | Hybrid | 0.91 | 0.58 | 0.83 | 0.73 | 0.71 | 0.47 | 0.83 | 0.71 | 0.32 | 0.26 | 0.63 |
 | MACCS | 0.91 | 0.13 | 0.79 | 0.68 | 0.63 | 0.52 | 0.84 | 0.64 | 0.32 | 0.00 | 0.55 |
 | USR | 0.12 | 0.32 | 0.18 | 0.25 | 0.37 | 0.08 | 0.24 | 0.13 | 0.08 | 0.00 | 0.18 |
 | UF4 | 0.19 | 0.51 | 0.25 | 0.38 | 0.46 | 0.09 | 0.24 | 0.15 | 0.08 | 0.02 | 0.24 |
 | UF5 | 0.13 | 0.34 | 0.23 | 0.26 | 0.40 | 0.09 | 0.26 | 0.10 | 0.06 | 0.00 | 0.19 |