Protein targets | Performancea of each molecular fingerprint obtained by averaging ten external validation tasksb | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC-MFP | MACCS | PubChemFP | GraphFP | APFP | |||||||||||
ACCc (%) | F1d (%) | MCCe | ACCc (%) | F1d (%) | MCCe | ACCc (%) | F1d (%) | MCCe | ACCc (%) | F1d (%) | MCCe | ACCc (%) | F1d (%) | MCCe | |
Protein-tyrosine phosphatase 1B (NPT 178) | 78.98 | 80.65 | 0.57 | 66.90 | 72.56 | 0.32 | 69.66 | 74.40 | 0.36 | 67.24 | 71.88 | 0.33 | 61.03 | 58.07 | 0.29 |
Acetylcholinesterase (NPT 204) | 73.42 | 76.42 | 0.49 | 70.79 | 75.75 | 0.42 | 70.00 | 76.15 | 0.41 | 66.58 | 72.05 | 0.30 | 59.74 | 63.94 | 0.18 |
Aldose reductase (NPT 68) | 83.20 | 83.51 | 0.76 | 76.00 | 77.35 | 0.56 | 75.60 | 75.03 | 0.59 | 69.60 | 71.01 | 0.41 | 59.20 | 47.03 | 0.24 |
Beta-secretase (NPT 740) | 87.20 | 88.64 | 0.83 | 77.20 | 80.48 | 0.55 | 73.20 | 77.46 | 0.45 | 77.20 | 81.44 | 0.53 | 71.20 | 74.78 | 0.48 |
Cyclooxygenase-2 (NPT 31) | 84.76 | 86.37 | 0.78 | 74.28 | 79.30 | 0.56 | 69.52 | 74.69 | 0.45 | 73.33 | 77.36 | 0.45 | 63.81 | 60.26 | 0.35 |
Butyrylcholinesterase (NPT 439) | 87.89 | 88.82 | 0.88 | 78.95 | 81.53 | 0.64 | 71.05 | 75.05 | 0.51 | 74.74 | 77.13 | 0.55 | 77.35 | 78.57 | 0.56 |
Cyclooxygenase-1 (NPT 324) | 88.33 | 89.42 | 0.76 | 79.45 | 82.93 | 0.63 | 78.89 | 83.32 | 0.65 | 77.78 | 82.39 | 0.65 | 73.89 | 73.73 | 0.52 |
Average | 83.40 | 84.83 | 0.72 | 74.80 | 78.56 | 0.53 | 72.56 | 76.59 | 0.49 | 72.35 | 76.18 | 0.46 | 66.60 | 65.20 | 0.37 |