Compound Y Obs. Y Pred. Residual
1a -0.37 -0.32 -0.05
2 0.18 0.23 -0.05
3 0.22 0.27 -0.05
5 0.28 0.22 0.06
7 0.26 0.15 0.11
II 0.54 0.77 -0.23
31 0.90 0.85 0.05
32 0.74 0.67 0.06
33 1.00 0.79 0.21
36 0.57 0.67 -0.10
37b 1.20 1.05 0.15
39 1.04 0.78 0.26
41 0.65 0.88 -0.23
42 0.87 0.91 -0.04
44 0.82 0.98 -0.16
aPredicted as the highest affinity compound
bPredicted as the lowest affinity compound
Table 3: Observed and predicted LogKd values.