Table 1 A series of 19 barbiturates
a considered for the present study
R-group
R-group
1.
–(CH 2 ) 3 CH 3
11.
–(CH 2 ) 3 C 6 H 11
2.
–CH(CH 3 )(CH 2 ) 2 CH 3
12.
–(CH 2 ) 2 CH=C 6 H 10
3.
–(CH 2 ) 2 CH(CH 3 ) 2
13.
–(CH 2 ) 2 CH=C 5 H 8
4.
–CH(CH 3 )CH 2 CH(CH 3 ) 2
14.
–CH 2 C 6 H 5
5.
–CH=CHCH 2 CH 3
15.
–CH 2 CH(CH 3 )C 6 H 5
6.
–C(CH 3 )=CHCH 2 CH 3
16.
–CH=(CH) 2 (CH 3 ) 2
7.
–CH 2 CH=CHCH 3
17.
–C(CH 3 )=(CH) 2 (CH 3 ) 2
8.
–CH(CH 3 )CH=CHCH 3
18.
–(CH 2 ) 3 C 6 H 5
9.
–CH 2 CH=C(CH 3 ) 2
19.
–(CH 2 ) 2 C 6 H 5
10.
–CH(CH 3 )CH=C(CH 3 ) 2
a The data have been taken from Klopman and Raychaudhury [18]
Table 2 Assigned and predicted activities using D
−4 index and Molecular Priority Score
(MPS) of 19 barbiturates divided into 15 training set and 4 test set compounds
Sr. no.
Compound no.
Activity
a
MPS
b
Assgn.
Pred.
Value
Training set
1
1
+
+
9 3
2
9
+
+
1 0
3
1 0
+
+
5 6
4
12
+
+
178
5
13
+
+
168
6
1 5
+
+
3 4
7
2
–
–
−132
8
3
–
–
−102
9
4
–
–
−132
10
5
–
–
−113
11
6
–
–
−100
12
7
–
–
−120
13
8
–
–
−74
14
11
–
–
−149
15
14
–
–
−64
Test set
1
1 7
+
+
6
2
1 9
+
+
5 3
3
1 6
–
–
−97
4
1 8
–
–
10
a (+) means active and (−) means inactive
b
Computation of MPS value is described in methods section
Combinatorial Drug Discovery from Activity-Related Substructure …
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