Table 5.

Predicted activity for the test set molecules

Compound number	Observed activity	Predicted activity
3	0.8681	0.754
8	1.3516	0.535
13	1.2933	1.362
17	−0.1614	0.153
22	1.8097	1.234
35	2.301	1.606
43	2.1249	1.909
46	1.9393	2.031
47	2.2596	2.051
48	1.886	2.013
57	2.0706	1.982
62	2.130	2.023