Figure 1

Scaffold selection and sorting process. In this example, it is assumed that the candidate compound (c _q ) consists of 9 atoms and that subThr = 0.5 and superThr = 0.51. Therefore, minAC = [9 ∗ 0.5] = 4 and $maxAC=\lceil \frac{9}{0.51}\rceil =18$. (a) The hashed scaffolds list with minAC and maxAC identified. (b) The sorted scaffolds list consists of all the scaffolds with 9 atoms followed by those with 10 atoms followed by those with 8 atoms and so on.