Table 2.

The molecular weight distribution in the training set. The inactive set, inactive meaning non-inhibitor, contains one less molecule in the 400–500 g/mol range, because said molecule proved to be problematic later in preprocessing.

Molecular Weight Range g/(mol−1)	Active Training	Inactive Training
200–300	5	5
300–400	4	4
400–500	11	10
500–600	11	11
600–700	3	3
700–800	4	4
800–900	3	3
900–1000	1	1
1000–1200	1	1
Total	43	42