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Table 1 Summary of datasets employed in this study

From: On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

Dataset Num. Obs. Targets Endpoints Representations Ref.
BZD 91 Benzimidazole analogues tested against G. intestinallis (Gi) pIC50 MACCS, piDAPH3, TGD [22–25]
BCG 48 Bicyclic guanidines with Kappa opioid receptor binding affinity pIC50 MACCS, piDAPH3, TGD [15]
OP 98 Delta, Kappa, Mu opioid receptors pKi MACCS, Atompairs, Radial, piDAPH3 [26, 27]
CA 96 CA I, CA II, CA IX, CA XII pKi MACCS, Atompairs, Radial, piDAPH3 [26, 27]
MT 299 Norepinephrine, serotonin and dopamine transporters Potency (nM) MACCS, Atompairs, Radial, piDAPH3 [26, 27]
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Journal of Cheminformatics

ISSN: 1758-2946

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