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Number of assay datasets used in the RF classification model and final length of Ph-fp
| 5 (10 μM) | 6 (1 μM) | 7 (10 nM) | |
|---|---|---|---|
| Total assay sets | 132 | 126 | 116 |
| Final Ph-fp using different molecular descriptors | |||
| MACCS (116 bits) | 113 | 110 | 102 |
| Morgan (1024 bits) | 107 | 106 | 104 |
Three different affinity cutoff values and two molecular descriptors were used in the assay data curation and classification model training, and only models with MCC ≥ 0.90 were included in the final Ph-fp construction
