Table 8

Validations on the prediction of bioactive conformers

IDa

Nameb

PDB IDc

Contributiond

Ranke

nif


23

AR

1Q5K

2.792

3

117

37

Benzoimidazole-1

2O5K

0

N.A.g

138

50

Jonjon-1

2OW3

2.827

6

38

59

LM-4

1Q3W

0.858

1

2

60

LM-5

1UV5

11.941

1

3

77

LM-29

1Q41

8.576

2

7

97

Maleimide

1R0E

0

N.A. g

121

98

OxaD-0

3F7Z

10.629

1

53

99

OxaD-00

3GB2

4.637

2

9

153

Pyzo-11

3L1S

10.371

1

11

198

RM-0

1Q4L

5.568

2

25

199

Staurosporine

1Q3D

22.359

1

5


a Molecule index in the data set; b molecular name in the data set; c Protein Data Bank index for the protein structure from which the experimental conformer was extracted; d contribution <a onClick="popup('http://www.biomedcentral.com/1471-2105/13/S15/S3/mathml/M11','MathML',630,470);return false;" target="_blank" href="http://www.biomedcentral.com/1471-2105/13/S15/S3/mathml/M11">View MathML</a> calculated using equation 6; e the rank in the set of contributions; f the number of conformers for each molecule; g the rank cannot be determined and the conformer was predicted to be irrelevant to classification based on the MILES method.

Fu et al. BMC Bioinformatics 2012 13(Suppl 15):S3   doi:10.1186/1471-2105-13-S15-S3

Open Data