Table 2

Experimental and estimated IC50 values of the training set compounds based on best pharmacophore hypothesis Hypo1.

Name

IC50 nM

Errora

Fit valueb

Activity scalec



Experimental

Estimated

Experimental

Estimated


1

0.5

0.40

-1.3

9.30

++++

++++

2

3

3.7

1.2

8.33

++++

++++

3

7

7.3

1.0

8.03

++++

++++

4

23

158

6.9

6.69

+++

+++

5

48

130

2.7

6.77

+++

+++

6

66

148

2.2

6.72

+++

+++

7

120

164

1.4

6.67

+++

+++

8

180

151

-1.2

6.71

+++

+++

9

206

144

-1.4

6.72

++

+++

10

255

235

-1.1

6.52

++

++

11

300

414

1.4

6.27

++

++

12

364

417

1.1

6.28

++

++

13

430

126

-3.4

6.80

++

+++

14

550

187

-2.9

6.62

++

+++

15

820

501

-1.6

6.19

++

++

16

1020

1280

1.3

5.78

+

+

17

1700

1088

-1.6

5.85

+

+

18

5590

1838

-3.0

5.63

+

+


aPositive value indicates that the estimated IC50 is higher than the experimental IC50; negative value indicates that the estimated IC50 is lower than the experimental IC50.

bFit value indicates how well the features in the pharmacophore map the chemical features in the compound.

cActivity scale: IC50 ≤10nM (Most active, ++++); 10 < IC50 ≤ 200nM (Active, +++); 200 < IC50 ≤ 1000nM (Moderately active, ++); > 1000nM (Inactive, +).

John et al. BMC Bioinformatics 2011 12(Suppl 14):S4   doi:10.1186/1471-2105-12-S14-S4

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