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Table 1 QFIT scores of the designed glitazones

From: Novel glitazones as PPARγ agonists: molecular design, synthesis, glucose uptake activity and 3D QSAR studies

Sl. no.

Compound

QFIT

Sl. no.

Compound

QFIT

1.

Pioglitazone

96.24

14

CPD16

61.56

2.

CPD19

86.45

15

CPD24

60.30

3.

CPD07

86.45

16

CPD22

60.00

4.

CPD21

86.45

17

CPD10

58.29

5.

CPD03

85.31

18

CPD13

58.02

6.

CPD20

85.12

19

CPD23

55.03

7.

CPD08

85.06

20

CPD17

54.67

8.

CPD14

81.29

21

CPD09

54.67

9.

CPD12

74.24

22

CPD15

52.33

10.

CPD11

74.24

23

CPD06

52.33

11.

CPD04

74.24

24

CPD02

50.45

12.

CPD05

68.29

25

CPD01

50.45

13.

CPD18

61.56

  1. To validate the derived pharmacophore model decoy set of 1724 molecules from ZINC databasewere searched against built pharmacophore QUERY. Finally the number of hits was calculated by considering the QFIT > 50
  2. Number of hits (Ha) obtained from active dataset = 24
  3. Number of hits (Hd) obtained from decoy dataset = 12
  4. Number of actives (A) = 2234, number of decoy (D) = 1724