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Table 5 The average number of ON bits in b-QAFFPs calculated for HET set compounds

From: QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

 

no AD

AD

Cutoff

5

6

7

8

5

6

7

8

Average [%]

92.5

53.5

14.5

1.6

71.1

39.4

10.4

1.2

Average [count]

407

235

64

7

313

174

46

5

  1. Model AD was estimated by an ICP with the confidence level of 90% and the maximum interval width, that distinguishes whether the prediction is reliable enough, was set to ± 2.0. Affinities predicted to lie outside model AD were encoded by zeros. b-QAFFP is 440 bits long
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Journal of Cheminformatics

ISSN: 1758-2946

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