Databases Used in Drug Discovery Research

Generally, there are many useful databases / datasets in the field of drug discovery and they are widely used by researchers as well as pharmaceutical experts. These databases provide access to various types of information, such as compound structures, biological activities, clinical trial data, protein targets, and drug interactions. Here are some of the most well-known drug discovery databases:

1. PubChem: Managed by the National Center for Biotechnology Information (NCBI), PubChem is one of the largest public databases of chemical compounds. It provides information on chemical structures, bioactivity data, and physical properties.

• Key Features:
  • Compound and bioactivity data
  • Links to scientific literature
  • Chemical structures and properties
  • Drug-target interactions
• Website: PubChem

2. ChEMBL: ChEMBL is a database of bioactive molecules with drug-like properties. It focuses on the biological activities of compounds and provides detailed information on their interactions with protein targets.

• Key Features:
  • Data on drug-like compounds and their activity profiles
  • Target information and pharmacological data
  • High-quality bioactivity data
• Website: ChEMBL

3. DrugBank: DrugBank is a comprehensive resource for detailed drug data, including FDA-approved drugs, experimental drugs, and drug targets. It provides information on drug interactions, mechanisms of action, and pharmacokinetics.

• Key Features:
  • FDA-approved drugs and experimental compounds
  • Drug-target interactions
  • Detailed pharmacological information
  • Drug metabolism and pharmacokinetics
• Website: DrugBank

4. Kyoto Encyclopedia of Genes and Genomes (KEGG): KEGG provides information on the biological pathways, diseases, and molecular networks related to drug action. It includes data on drug-target interactions and various biochemical pathways.

• Key Features:
  • Drug-target interaction data
  • Pathway and enzyme information
  • Molecular networks and gene pathways
• Website: KEGG

5. ZINC: ZINC is a free database of commercially available compounds for virtual screening. It offers tools for searching compounds based on structure, physicochemical properties, and biological activity.

• Key Features:
  • Large collection of purchasable compounds
  • Virtual screening tools
  • Molecular docking and modeling resources
• Website: ZINC Database

6. BindingDB: BindingDB is a public database that focuses on the binding affinity of small molecules to protein targets. It contains a wide range of data on protein-ligand interactions, including binding constants, IC50, Kd, and EC50 values.

• Key Features:
  • Protein-ligand binding data
  • Affinity data (IC50, Kd, EC50)
  • Drug discovery tools for virtual screening
• Website: BindingDB

7. ClinicalTrials.gov: ClinicalTrials.gov is a database of clinical trials conducted around the world. It provides data on the status of drug trials, their outcomes, and associated clinical data.

• Key Features:
  • Information on clinical trials and study phases
  • Data on trial results, side effects, and safety
  • Trial registration and results reporting
• Website: ClinicalTrials.gov

8. Toxicology Data Network (ToxNet): Managed by the National Library of Medicine, ToxNet provides information on the toxicology, safety, and regulatory status of chemicals and drugs.

• Key Features:
  • Toxicological data on chemicals and drugs
  • Regulatory information
  • Carcinogenicity, mutagenicity, and safety profiles
• Website: ToxNet

9. Side Effect Resource (SIDER): SIDER is a database of marketed drugs and their associated side effects. It is useful for investigating the adverse effects of drugs during the drug development process.

• Key Features:
  • Side effect profiles of drugs
  • Drug-Side Effect associations
  • FDA-approved drugs
• Website: SIDER

10. Pharmacogenomics Knowledge Base (PharmGKB): PharmGKB provides information on the relationships between genes, drugs, and diseases. It includes data on drug responses, pharmacogenomic variations, and genotype-based drug recommendations.

• Key Features:
  • Pharmacogenomic data
  • Drug response and genetic variation data
  • Disease-related drug information
• Website: PharmGKB

11. The Cancer Drug Interaction Database (CandiDB): CandiDB focuses on drug interactions and molecular mechanisms specific to cancer therapies. It includes data on cancer drug targets and interactions with other therapies.

• Key Features:
  • Data on drug interactions in cancer therapies
  • Molecular mechanisms of action for cancer drugs
  • Drug resistance information
• Website: CandiDB

12. Protein Data Bank (PDB): PDB provides 3D structural data on proteins, nucleic acids, and other macromolecular complexes. This information is essential for understanding drug interactions at the molecular level.

• Key Features:
  • 3D molecular structures of proteins, nucleic acids, and complexes
  • Structural data for drug discovery
  • Tools for molecular modeling and analysis
• Website: PDB

This content was generated via Generative AI and edited by a human.