Table 1.

Subset of CDD Data Matrix

PDB ID	Acetic Acid	$\cdots$	PEG 4000	$\cdots$	Zinc(II) Sulfate	Reference
1KHK	0	$\cdots$	0	$\cdots$	1	Le Du et al.18
$⋮$		$\ddots$		$\ddots$		$⋮$
2G0X	0	$\cdots$	0	$\cdots$	0	Aranda et al.19
$⋮$		$\ddots$		$\ddots$		$⋮$
3QG7	0	$\cdots$	1	$\cdots$	0	Kirchdoerfer et al.20
$⋮$		$\ddots$		$\ddots$		$⋮$
5WL7	1	$\cdots$	0	$\cdots$	0	Kaltenbach et al.21

The CDD is composed of 99,229 PDB IDs (row dimension) and 312 unique chemical compounds (column dimension), with a 0/1 indicator of absence/presence of a given compound in that PDB ID cocktail. Represented here is a subset of four PDB IDs (with literature citations) as examples of data that appear in the CDD.