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. 2018 Jan 31;9(10):2655–2665. doi: 10.1039/c7sc04905f

Table 1. PDB protein–ligand search filtration results at each stage.

Stage Filter PDBs His Arg Lys Total
a 2.0 ≥ Å resolution, containing ligand 30 053 — — — 30 053
b Geometric thresholds 3248 4959 3141 930 9030
c Residue pKa >7.4 1827 68 2954 848 3870
d Non-redundant chain and polycyclic ligand 1827 49 1381 582 2012