Table 1.
Data types, statistics, and details of data sources used to generate COVID-CDR
| Data type | Statistics | Details | Data source |
|---|---|---|---|
| Drug identifiers, drug names, and clinical status | 867 drugs, including 487 approved drugs | – | DrugBank10, ClinicalTrials.gov11, literature |
| Drug physicochemical properties | 16 distinct properties per drug | molecular weight, hydrogen bond acceptors/donors, ring count, molecular refractivity and polarizability, CAS number, SMILES, InChI, IUPAC name, etc. | DrugBank10 |
| Drug pharmacological properties | 16 distinct properties per drug | description, indication, mechanism of action, target names, toxicity, pharmacodynamics, metabolism, half-life, route of elimination, etc. | DrugBank10 |
| Drug chemical structures | 726 structures | structure-data file (SDF) format | DrugBank10 |
| Drug target-protein sequences | 2,393 unique protein sequences | FASTA format | DrugBank10 |
| Drug-target network | 2,228 and 4,866 drug-target pairs | composed of drugs and their targets from human and other organisms (e.g., SARS-CoV-2, SARS-CoV, etc.) | DrugBank10 |
| Drug-induced pathways | 298, 459, 226, 1,530, and 112, pathways from KEGG, WikiPathways, BioCarta, Reactome, and Panther databases, respectively | based on the overrepresentation analyses of drug targets with pathway constituents (hypergeometric test, p ≤ 0.05) | KEGG12, WikiPathway13, BioCarta14, Reactome15, and Panther14 |
| Gene ontology terms and annotations | 446 CC, 1,151 MF, and 5,103 BP terms, and a total of 250,734 protein-GO term associations | gene ontology terms across categories of cellular components (CC), molecular functions (MF), and biological processes (BP) | EnrichR14 |
| Protein-protein interactions (PPIs) | 469,515 PPIs | validated and computationally predicted human PPIs | I2D16 |
| Drug indications and therapeutic classes | TTD17, DrugBank10 | ||
| Drug side effects | 139,756 drug-side effect associations | information on marketed medicines and their recorded adverse drug reactions | SIDER18 |
| Drug-drug interactions | 413,898 drug-drug interactions | information on potential changes in the action or side effects of a drug caused by administration with another drug | DrugBank10 |