Table 3. SVMSP Enrichment Performance for 500 MD Snapshots.
ROC-AUC | scoring method | AChE | AR | CDK2 | EGFR | MDM2 | p38 | Src | trypsin |
---|---|---|---|---|---|---|---|---|---|
crystal structure | SVMSP | 0.66 | 0.82 | 0.60 | 0.90 | 0.82 | 0.38 | 0.80 | 0.85 |
ROC-AUCMIN | SVMSP | 0.48 | 0.56 | 0.35 | 0.67 | 0.56 | 0.32 | 0.46 | 0.58 |
ROC-AUCMAX | SVMSP | 0.83 | 0.90 | 0.77 | 0.97 | 0.85 | 0.54 | 0.89 | 0.94 |
range | SVMSP | 0.35 | 0.34 | 0.42 | 0.30 | 0.29 | 0.22 | 0.44 | 0.36 |
mean | SVMSP | 0.63 | 0.82 | 0.54 | 0.92 | 0.72 | 0.42 | 0.74 | 0.79 |
ROC-AUCMIN | SVMSPMD | - | - | 0.44 | - | - | 0.50 | - | - |
ROC-AUCMAX | SVMSPMD | - | - | 0.77 | - | - | 0.81 | - | - |
range | SVMSPMD | - | - | 0.33 | - | - | 0.31 | - | - |
mean | SVMSPMD | - | - | 0.62 | - | - | 0.64 | - | - |
ROC-AUCMAX | SVMSPKINASE-MD | - | - | 0.81 | - | - | 0.85 | - | - |