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. 2023 Feb 18;31:691–702. doi: 10.1016/j.omtn.2023.02.019

Table 1.

Representative databases for drug discovery

Database Website URL Description Reference
ChEMBL https://www.ebi.ac.uk/chembl/ A manually curated database of bioactive molecules with drug-like properties. It gathers chemical, bioactivity, and genomic data to aid the translation of genomic information into effective new drugs. Mendez et al.7
ChemDB http://cdb.ics.uci.edu A chemical database that contains nearly 5 million commercially available small molecules, along with their predicted or experimentally determined physicochemical properties. Chen et al.8
COCONUT https://coconut.naturalproducts.net/ A database that contains 407,270 unique natural products, along with information about their molecular properties and molecular descriptors. Sorokina et al.9
DGIdb http://www.dgidb.org A database that provides information on DTI and druggable genomes from over 30 trusted sources. Freshour et al.10
DrugBank http://www.drugbank.ca A database of drugs, their targets, 3D structures, and other useful information. Wishart et al.11
DTC http://drugtargetcommons.fimm.fi/ A crowd-sourcing platform that provides drug-target bioactivity data and classification of targets. Tang et al.12
INPUT http://cbcb.cdutcm.edu.cn/INPUT/ A network pharmacology platform for traditional Chinese medicine. It contains 29,812 compounds isolated from 4,716 Chinese herbs. Li et al.13
PubChem https://pubchem.ncbi.nlm.nih.gov/ An open chemistry database that provides information about molecules, such as chemical structures, identifiers, chemical and physical properties, and biological activities. Kim et al.14
SIDER http://sideeffects.embl.de A database that provides information on marketed medicines and their recorded adverse reactions. Campillos et al.15
STITCH http://stitch.embl.de/ A database of known and predicted interactions between chemicals and proteins, including 9,643,763 proteins from 2,031 organisms. Szklarczyk et al.16