From: DrugMint: a webserver for predicting and designing of drug-like molecules
Fingerprints | Selection-algorithm | Descriptors | Threshold | Sensitivity | Specificity | Accuracy | MCC | AUC |
---|---|---|---|---|---|---|---|---|
Estate | rm-useless | 52 | 0 | 70.23 | 80.6 | 77.53 | 0.49 | 0.82 |
cfsSubsetEval | 9 | 0.3 | 70.9 | 71.68 | 71.45 | 0.4 | 0.77 | |
Extended | rm-useless | 1012 | 0 | 62.44 | 92.51 | 83.62 | 0.59 | 0.86 |
cfsSubsetEval | 25 | −0.4 | 60.13 | 85.93 | 78.3 | 0.47 | 0.79 | |
Fingerprinter | rm-useless | 1024 | 0 | 61.99 | 92.36 | 83.37 | 0.58 | 0.86 |
cfsSubsetEval | 40 | −0.2 | 63.62 | 85.84 | 79.27 | 0.5 | 0.81 | |
GraphsOnly | rm-useless | 1024 | 0 | 67.78 | 86.28 | 80.8 | 0.54 | 0.85 |
cfsSubsetEval | 43 | 0 | 69.86 | 73.71 | 72.57 | 0.41 | 0.78 | |
Pubchem | rm-useless | 704 | 0 | 63.85 | 92.11 | 83.75 | 0.59 | 0.87 |
cfsSubsetEval | 27 | 0.4 | 66.59 | 79.76 | 75.86 | 0.45 | 0.8 | |
MACCS | rm-useless | 159 | 0 | 88.42 | 90.61 | 89.96 | 0.77 | 0.95 |
cfsSubsetEval | 10 | 0 | 89.83 | 81.72 | 84.12 | 0.67 | 0.87 | |
Substr-count | rm-useless | 192 | 0 | 93.1 | 87.84 | 89.39 | 0.77 | 0.95 |
cfsSubsetEval | 16 | −0.3 | 84.71 | 78.32 | 80.21 | 0.59 | 0.88 | |
Sub-finger | rm-useless | 192 | 0 | 76.32 | 78.45 | 77.82 | 0.52 | 0.84 |
cfsSubsetEval | 18 | 0 | 50.71 | 84.44 | 74.46 | 0.37 | 0.74 | |
Klekota-count | rm-useless | 2273 | −0.2 | 63.92 | 90.42 | 82.58 | 0.57 | 0.85 |
cfsSubsetEval | 57 | 0 | 72.31 | 80.82 | 78.3 | 0.51 | 0.82 | |
Klekota-finger | rm-useless | 2273 | 0 | 61.84 | 92.89 | 83.7 | 0.59 | 0.86 |
 | cfsSubsetEval | 51 | 0 | 53.75 | 91.98 | 80.67 | 0.51 | 0.81 |