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Table 6 Properties of different subsets in the A1AR/A2AAR dataset, A1AR bioactivity dataset, and A2AAR bioactivity dataset

From: Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

DatasetSubsetChemical similarity (Tanimoto FCFP4)Number of compoundsNumber of actives (pActivity ≥ 6.5)Number of inactives (pActivity < 6.5)Number of A1AR-selectivesNumber of A2AAR-selectivesNumber of dual bindersNumber of non-binders
A1AR/A2AAR dataset10.26362n.a.n.a.1152146153
20.21261n.a.n.a.1138111101
30.20171n.a.n.a.12218652
40.21156n.a.n.a.10207056
50.19156n.a.n.a.6156669
A1AR bioactivity dataset10.23718501217n.a.n.a.n.a.n.a.
20.20551304247n.a.n.a.n.a.n.a.
30.20524281243n.a.n.a.n.a.n.a.
40.19477261216n.a.n.a.n.a.n.a.
50.19504306198n.a.n.a.n.a.n.a.
A2AAR bioactivity dataset10.251463994469n.a.n.a.n.a.n.a.
20.22467263204n.a.n.a.n.a.n.a.
30.23460312148n.a.n.a.n.a.n.a.
40.20416256160n.a.n.a.n.a.n.a.
50.19317191126n.a.n.a.n.a.n.a.