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%) | |
| Â | Number and Percent of the 9,305 MDDR Compounds Similar to the Known Inhibitors Identified as Inhibitors | 719 (7.73%) |