Table 1.
Differences in data content between DrugCentral 2016 (first release), 2018 and 2021 (current release)
| Entities (annotated drugs, or active pharmaceutical ingredients) | |||
|---|---|---|---|
| DrugCentral 2016 | DrugCentral 2018 | DrugCentral 2021 | |
| Active pharmaceutical ingredients | 4444 | 4531 | 4642 |
| FDA drugs | 2021 | 2094 | 2220 |
| EMA drugs | 239 | 272 | 354 |
| PMDA drugs | 80 | 86 | 167 |
| Small molecules | 3799 | 3825 | 3876 |
| Biologics and peptides | 239 | 282 | 315 |
| Other drugs | 294 | 309 | 395 |
| Parent molecules | 199 (308) | 211 (327) | 216 (332) |
| Drug efficacy targets | 837 (1689) | 855 (1756) | 872 (1760) |
| Human protein targets | 600 (1387) | 613 (1447) | 659 (1534) |
| Infectious agents targets | 194 (221) | 197 (224) | 212 (230) |
| Protein–drug crystal complex (PDB) | 48 (82) | 333 (139) | 411 (165) |
| All protein–drug crystal complex (PDB) | 1452 (283) | 3991 (433) | 5576 (799) |
| Bioactivity data points | 13 825 (1792) | 15 481 (1911) | 16 843 (2052) |
| Human proteins | 10 427 (1605) | 11 241 (1692) | 12 373 (1837) |
| Other species | 3398 (1002) | 4240 (1175) | 4470 (1235) |
| Pharmacological classification | |||
| WHO ATC code | 4195 (2941) | 4889 (2978) | 5067 (3082) |
| FDA Established Pharmacologic Class | 428 (1165) | 450 (1220) | 462 (1256) |
| MeSH pharmacological action | 424 (2529) | 457 (2615) | 447 (2661) |
| ChEBI ontology roles | 285 (1487) | 295 (1529) | 303 (1607) |
| Drug indications | 2224 (2247) | 2167 (2371) | 2241 (2496) |
| Drug contra-indications | 1458 (1376) | 1407 (1379) | 1415 (1399) |
| Drug off-label uses | 847 (646) | 817 (641) | 818 (654) |
| Pharmaceutical products | 67 064 (1660) | 77 484 (1716) | 108 035 (1810) |
| Rx pharmaceutical products | 29 665 (1561) | 34 192 (1609) | 56 515 (1697) |
| OTC pharmaceutical products | 37 399 (286) | 43 292 (296) | 51 520 (319) |
| External identifiers | 61 349 (4444) | 69 516 (4531) | 63 658 (4639) |
| CAS registry number | 6072 (4444) | 6200 (4531) | 6350 (4642) |
| PubChem Compound Id | 4175 (4175) | 4289 (4308) | 4399 (4412) |
| FDA Unique Ingredient Identifier (UNII) | 4304 (4304) | 4391 (4391) | 4505 (4505) |
| ChEMBL-db id | 5615 (4075) | 6077 (4330) | 6473 (4469) |
| WHO INN id | 3519 (3519) | 3589 (3589) | 3700 (3700) |
| SNOMED-CT | 4745 (2637) | 4968 (2815) | 5193 (2910) |
| KEGG DRUG | 3501 (3501) | 3576 (3576) | 3697 (3698) |
| NDFRT | 4171 (2406) | 4256 (2479) | 3464 (3314) |
| RxNorm RxCUI | 2897 (2897) | 2988 (2991) | 3107 (3110) |
| IUPHAR/BPS ligand id | 1345 (1345) | 1391 (1395) | 1599 (1599) |
| UMLS CUI | 2839 (2839) | 2835 (2835) | 2835 (2835) |
| CHEBI | 2557 (2557) | 3824 (3830) | 3855 (3861) |
| MeSH | 4063 (3846) | 4180 (3946) | 4299 (4056) |
| DrugBank | 2473 (2388) | 2773 (2858) | 3685 (3699) |
| Protein Databank ligand id | 646 (618) | 713 (695) | 695 (659) |