Profiles | Correlation coefficient | Mean squared error (MSE) | ||||
---|---|---|---|---|---|---|
Test dataset | Leave-one-cell-line-out | Leave-one-drug-out | Test dataset | Leave-one-cell-line-out | Leave-one-drug-out | |
Protein-inhibition profiles | 0.63 | 0.42 ± 0.07 | 0.42 ± 0.08 | 0.70 | 0.83 ± 0.09 | 1.02 ± 0.48 |
Protein-inhibition profiles (random weight) | 0.63 | 0.37 ± 0.09 | 0.43 ± 0.08 | 0.68 | 0.87 ± 0.10 | 1.01 ± 0.49 |
Protein-inhibition profiles (shuffled) | 0.56 | 0.43 ± 0.08 | 0.36 ± 0.10 | 0.76 | 0.82 ± 0.08 | 1.11 ± 0.54 |
Morgan fingerprints | 0.71 | 0.53 ± 0.06 | 0.48 ± 0.12 | 0.56 | 0.72 ± 0.04 | 0.96 ± 0.49 |