DrugBank

DrugBank integrates detailed chemical data with extensive drug target (protein) information to support in silico drug discovery, drug design, and pharmacological research.

Key Features:

• Database content: Contains over 4,100 drug entries, including more than 800 FDA-approved small molecule and biotech drugs and approximately 3,200 experimental drugs.
• Protein links: Links drug entries to over 14,000 protein or drug target sequences.
• DrugCard data fields: Each "DrugCard" entry contains over 80 data fields, evenly divided between chemical/drug information and drug target/protein data.
• Cross-references: Hyperlinks many data fields to KEGG, PubChem, ChEBI, PDB, Swiss-Prot, and GenBank.
• Search capabilities: Supports text searches, sequence queries, chemical structure analyses, and relational searches.

Scientific Applications:

• In silico target discovery: Use the integrated chemical and protein data to identify and prioritize potential drug targets.
• Drug design: Leverage detailed chemical descriptions and target information to inform medicinal chemistry and compound optimization.
• Docking and screening: Provide compound and target data for drug docking or high-throughput virtual screening experiments.
• Metabolism prediction: Support prediction of drug metabolism pathways using annotated chemical and biological data.
• Drug interaction forecasting: Facilitate assessment of potential drug–drug interactions based on compound and target annotations.
• Pharmaceutical education: Serve as a reference for teaching chemical, pharmacological, and target-related concepts.

Methodology:

Entries are cross-referenced to external databases (KEGG, PubChem, ChEBI, PDB, Swiss-Prot, GenBank) and are searchable via text, sequence, chemical structure, and relational queries.