Table 1 The proteins where the same set of ligands had binding affinities measured in at least two different assays from our survey of publicly available data.

From: The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Comparison type

Proteins in set

No. compounds

Binding vs binding

SH2, Herg, CaI, CaII, Lectin, HCV polymerase, FAK, trypsin, DPPIV, bromodomains, BPTF, galectin 3

250

Binding vs functional

Xiap, thrombin, HCV polymerase, Hsp90, FAK, DPPIV, MAPK13, AChE

1207

Functional vs functional

COT kinase, ACE, SARS-Cov2 main protease

410

 

Total

1867

  1. Targets from our own drug discovery efforts are not listed but contribute to the total number of compounds in each category. The assays are categorized in terms of being ‘binding’ or ‘functional’. In some cases, like CaII, there are multiple studies that compare different series of ligands. The number of compounds includes duplicates in the sense that the same compounds can appear in multiple assay comparisons. More details on the provenance of these data can be found in the Supplementary Methods.
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