Table 4 Some comparison of DrugBank and ChEMBL datasets
DrugBank | ChEMBL | Examples | |
|---|---|---|---|
Errors | |||
Query bonds | 2 | 0 | DB00115 |
Stereocenters: stereotypes of non-opposite bonds match | 1 | 292 | DB08128, CHEMBL1183153, CHEMBL1971333 |
Stereocenters: stereotypes of opposite bonds mismatch | 2 | 2542 | DB00877, CHEMBL1237110 |
Stereocenters: one bond up, one down | 1 | 182 | DB01590, CHEMBL552998, CHEMBL1237113 |
Stereocenters: implicit hydrogen near stereocenter | 1 | 1 | DB00910, CHEMBL2314995 |
Non-unique dearomatization | 57 | 0 | DB01705 |
Unknown atom symbol (“A”, “*” - polymers) | 3 | 0 | DB01344 |
Bad Valence (Indigo) | 1 | 0 | DB01747 |
InChI generation failed | 4 | 2 | DB03846, CHEMBL1770360 |
Warnings | |||
InChI does not match structure | 36 | N/A | DB00162 |
Name does not match structure | 24 | N/A | DB08346 |
SMILES does not match structure | 48 | N/A | DB00520 |
Contains only multiple instances of same molecule | 0 | 25 | CHEMBL607305 |
Not a neutral system | 314 | 14337 | DB00118, CHEMBL13045 |
Angle between bonds too small | 2 | 164 | DB00362, CHEMBL59973 |
Free carbon monoxide | 0 | 5 | CHEMBL108869 |
Unusual valence | 49 | 119 | DB01703, DB03492, CHEMBL2028143, CHEMBL2028140 |
Relative stereo (wedge or hash bonds but no chiral flag in molfile) | 1183 | 151203 | DB00140, CHEMBL1801886 |
More than one radical atom | 2 | 4 | DB04119, CHEMBL606910 |
Information | |||
Contains enol function | 64 | 11898 | DB00554, CHEMBL62289 |
Stereobond in ring | 4 | 943 | DB00877, CHEMBL1864961, CHEMBL1864961 |
Contain unknown stereobond | 32 | 23451 | DB00162, CHEMBL1866933 |
Contain metal-nitrogen bond | 25 | 60 | DB02003, CHEMBL611725 |
Contain partially undefined stereo | 24 | 26862 | DB00462, CHEMBL63248 |
Strongest acid not ionized first | 3 | 164 | DB04798, CHEMBL8056 |
Contains L-pyranose | 185 | 5887 | DB00199, CHEMBL66563 |
Contains metal-oxygen bond | 32 | DB00526, CHEMBL611725 | |