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Table 6 The average number of ACSKs per an assay revealed by the Morgan2, rv-QAFFP and b-QAFFP fingerprints in 22 CLASS sets

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

 

Morgan2

rv-QAFFP

b-QAFFP

rv+b-QAFFP

Average # of ACSKs

39.27 ± 8.25

41.41 ± 8.51

48.41 ± 10.37

52.10 ± 11.12

  1. In addition, the union of ACSKs revealed by both rv-QAFFP and b-QAFFP is reported. Averages are shown together with their standard errors of the mean. Additional file 4 contains detailed information about the number of revealed ACSKs for individual assays
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Journal of Cheminformatics

ISSN: 1758-2946

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