Table 1 The iPPIs dataset.
From: New machine learning and physics-based scoring functions for drug discovery
Protein (short name) | Totala | Affinities (kcal mol−1) | Trainingb | Testc |
|---|---|---|---|---|
Bcl2-like/BAX | 10 | −12.636d, −5.244e | 7 | 3 |
Bromodomain2/Histone | 2 | −9.968, −8.561 | 2 | 0 |
Bromodomain4/Histone | 11 | −9.931, −6.145 | 9 | 2 |
K-Ras/SOS1 | 1 | −4.712 | 1 | 0 |
MDM2-like/P53 | 20 | −12.768, −6.737 | 14 | 6 |
Menin | 1 | −10.404 | 0 | 1 |
Xiap/Smac | 7 | −11.278, −5.378 | 6 | 1 |
E1/E2 | 1 | −10.051 | 1 | 0 |
IL2/IL2R | 1 | −6.910 | 1 | 0 |
LEDGF/Integrase | 4 | −10.490, −6.676 | 2 | 2 |
ZipA/ftsZ | 2 | −6.685, −5.544 | 2 | 0 |
Total | 60 | 45 | 15 |
