Table 1 Area under the semi logarithmic receiver operator curve (pROC AUC) of different rankings of residues for different targets
Target | Reference set (Ballosteros & Weinstein numbering scheme) | Multi-Relief | ss-TEA | Theoretically optimal (top-ranked) | Multi-Relief (top-ranked) | ss-TEA (top-ranked) |
|---|---|---|---|---|---|---|
ADRB2 | 3.32, 3.33, 5.42, 5.43, 5.46, 6.55, 7.35, 7.39 | 1.2 | 1.4 | 1.9 | 1.6 | 1.6 |
PI2R | 2.65, 3.28, 7.39, 7.40 | 1.0 | 1.7 | 1.5 | 1.4 | 1.8 |
CNR2 | 3.28, 3.31, 4.64, 5.39 | 0.7 | 1.5 | 1.6 | 1.1 | 1.8 |
C5AR | 3.28, 3.32, 5.39, 5.42, 5.43, 7.35 | 1.1 | 1.5 | 2.1 | 1.5 | 1.7 |
GNRHR | 2.61, 2.64, 2.65, 3.32, 5.39, 6.58 | 1.4 | 1.8 | 1.7 | 1.7 | 1.9 |
V1AR | 2.57, 2.61, 3.29, 3.32, 4.60, 5.43, 6.55 | 1.7 | 1.3 | 1.8 | 1.9 | 1.5 |
FFAR1 | 5.39, 6.55, 7.35 | 0.9 | 2.1 | 2.2 | 1.3 | 2.2 |
CCR5 | 1.39, 2.60, 3.32, 7.39 | 1.1 | 1.5 | 1.7 | 1.6 | 1.9 |
P2Y11 | 3.29, 7.39, 6.55 | 1.5 | 1.8 | 1.9 | 1.8 | 2.0 |
P2Y13 | 6.55, 7.35 | 1.0 | 2.1 | 2.2 | 1.4 | 2.2 |
Average | 22 res total | 1.2 | 1.7 | 1.9 | 1.5 | 1.9 |