Table 4: Fitness, training set and activity data of predicted compounds.

Ligand Name QSAR Set Activity PLS factors Predicted Activity Pharm Set Fitness
EB_1 training 0.602 1 0.71 active 2.64
EB_2 training 1.477 1 1.08 active 2.6
EB_3 training 1.806 1 1.91 active 2.19
EB_4 training 0.602 1 0.72 active 2.92
EB_5 test 0.301 1 0.93 active 2.89
EB_6 test 1.23 1 0.84 active 3
EB_7 training 0.954 1 1.02 active 2.94
EB_8 test 1.732 1 1.18 active 2.24
EB_9 test 2.096 1 1.09 active 2.04