Table 1: Observed and predicted activities of the training, test and new test sets based on the model1. Activities were shown as pIC50 (µM). a: Test set, b: new test set. They are provided as an example data set in the package.

Name R Observed pIC50 Predicted pIC50 values Residues
n1 1.89 1.62 0.27
n2 1.82 2.19 -0.37
n3 3.15 2.57 0.58
n4a 1.64 1.93 -0.29
n5b 1.74 1.67 0.07
n6 2.66 2.82 -0.16
n7 a 3.40 4.02 -0.62
n8 4.00 3.72 0.28
n9 4.00 3.94 0.06
n10 3.70 3.78 -0.08
n11 3.70 3.69 0.01
n12 3.00 2.39 0.61
n13 b 3.39 3.06 0.33
n14 a 3.00 3.08 -0.08
n15 2.92 3.10 -0.17
n16 Methyl 2.07 2.64 -0.58
n17 Ethyl 2.54 2.31 0.22
n18 i-Propyl 2.35 2.38 -0.03
n19 t-Butyl 1.77 1.10 0.67
n20 i-Butyl 2.27 2.28 -0.01
n21 CH2OCH3 2.72 2.22 0.50
n22 CF3 2.66 2.69 -0.04
n23 Cyclopropyl 2.80 2.46 0.33
n24 a Cyclobutyl 2.64 2.43 0.21
n25 b Cyclohexyl 2.14 2.48 -0.34
n26 Phenyl 2.40 2.62 -0.22
n27 3.52 3.78 -0.26