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. 2021 Aug 20;26(16):5039. doi: 10.3390/molecules26165039

Table 1.

Results of the similarity estimations performed in the curated dataset of Tau ligands. The similarity estimations were performed in the “actives” (0–500 nM) and “inactives” (≥1 µM) datasets.

Type of
Fingerprints 1 		Number of Identified Pairs
(Actives) 2 		% of
Identified Pairs
(Actives) 3 		Number of Identified Pairs
(Inactives) 2 		% of
Identified Pairs
(Inactives) 3
MACCSfp 1859 0.5 27,604 0.1
ECFP4fp 159,125 38.8 13,460,261 30.8
AtomPairsfp 9093 2.2 488,407 1.1
TopologicalTorsionfp 42,477 10.4 2,670,815 6.1

1 Similarity thresholds were taken from [45] for MACCS and ECFP4, and from [60] for AtomPairs and TopologicalTorsion fingerprints. 2 The total numbers of active and inactive compounds considered in the analyses are 905 and 47,246, respectively. 3 The total number of comparisons performed by considering only active compounds are 409,965, which became 43,733,220 by including also inactive ligands.