Table 5.
Virtual screening performance of support vector machines for identifying Src inhibitors from large compound libraries
| Inhibitors in training set |
Number of inhibitors |
1703 |
|---|---|---|
| Number of chemical families covered by inhibitors | 493 | |
| Inhibitors in Testing Set |
Number of Inhibitors |
44 |
| Number of Chemical Families Covered by Inhibitors |
35 |
|
| Percent of Inhibitors in Chemical Families Covered by Inhibitors in Training Set |
51.43% |
|
| Virtual Screening Performance |
Yield |
70.45% |
| Number and Percent of Identified True Inhibitors Outside Training Chemical Families |
15 (34.1%) |
|
| Number and Percent of 13.56M PubChemCompounds Identified as Inhibitors |
44,843 (0.33%) |
|
| Number and Percent of the 168K MDDR Compounds Identified as Inhibitors |
1,496 (0.89%) |
|
| Number and Percent of the 9,305 MDDR Compounds Similar to the Known Inhibitors Identified as Inhibitors | 719 (7.73%) |