activity-related vertex to start structure generation considering that vertex as the
root vertex. It has been observed that the vertices 17 and 18 (the numbers correspond to those in the respective SMI file used to work with the compounds considered) in the molecular graph representing compound no. 13 (Table 1), an active
compound, fall in a strong range. Interestingly, when these two vertices are chosen
Table 3 Details of the range in which vertices 17 and 18, in the molecular graph of compound no.
13, lie in
Serial no.
D
À4 index value
Compound no. (Atom no.)
Activity
1
4.40994
13(16)
+
2
4.40994
13(19)
+
3
4.430099
12(16)
+
4
4.430099
12(20)
+
5
4.430937
13(17)
+
6
4.430937
13(18)
+
7
4.440002
1(14)
+
8
4.441781
13(13)
+
9
4.444924
12(13)
+
10
4.449867
12(18)
+
11
4.451095
12(17)
+
12
4.451095
12(19)
+
(+) means active, (−) means inactive
Fig. 7 a Compound no. 13 (Table 1), its molecular graph and the root vertex (vertex no. 17).
b Sample rooted tree structure generated. In the tree, the root vertex is labelled as vertex 1
Combinatorial Drug Discovery from Activity-Related Substructure …
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