Table 1. Overview of Databases.
| no.
of cmpds as per top five linker types |
||||||||
|---|---|---|---|---|---|---|---|---|
| database | no. of cmpds | no. of azologable cmpdsa | –CO–NH– | –NH–CH2– | –SO2–NH– | –O–CH2– | –CH=CH– | no. of linker types |
| PDB ligand | 1,272,030 | 2,027 | 603 | 356 | 152 | 236 | 72 | 44 |
| CSD | 764,008 | 9,081 | 1,056 | 331 | 654 | 515 | 1,303 | 277 |
| DrugBank | 7,133 | 340 | 91 | 54 | 44 | 40 | 16 | 33 |
| ChEMBL | 1,678,393 | 167,688 | 59,522 | 16,263 | 18,354 | 22,724 | 6,856 | 192 |
a
In each database, only unique molecule entries (after counterion removal) containing acyclic linkers were considered. See Experimental Section for details.