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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