Table 2 Performance snapshot of the mere parent scaffold generation routines applied to COCONUT and DrugBank

Initial number of molecules

406,747

11,172

Number of molecules after filtering (< 11 rings)

395,450

11,127

Schuffenhauer dissection total

1,211,063 ms (20 min)

27,656 ms (0.46 min)

Schuffenhauer dissection average per molecule

3 ms

2.5 ms

Enumerative dissection total

2,037,357 ms (34 min)

33,938 ms (0.57 min)

Enumerative dissection average per molecule

5 ms

3 ms