Validate targets
quickly & accurately

Accelerate in silico testing with our well-referenced, ready-to-go drug data.

Stop maintaining data and start digging in

Sourcing, mapping, and structuring data is an exhaustive and time consuming process. And, with new sources emerging daily it's more challenging than ever to keep up.

Get to your next big discovery, faster

DrugBank datasets are ready-to-use so you can get started today, saving time and resources. From toxicity testing to molecular modelling, our data can be relied on to:

Build and validate
new tools

Group drugs in
unique ways

Test new drugs safely
before trials

Identify highest chances
of success or failure

Quality data is everything

Work quickly and confidently with our evidence-based, structured datasets that are:

  • Inclusive of clinical & molecular data
  • Organized with built in relationships
  • Machine-learning ready
  • Curated by medical & scientific experts
  • Updated daily

Explore our datasets

Build and validate new tools. Our database is relied on daily, for testing techniques that model pharmacokinetic, pharmacodynamic and toxicology predictions.

Most requested in silico datasets:

Chemical Structure
Use various formats of chemical structures (including SMILES) for your in silico experiments.
Drug Categories
Filter drugs by their chemical structure, taxonomy, and functional groups such as kingdom and class.
Utilize known drug reactions to build models that can predict metabolite reactions for new drugs.
Leverage existing drug knowledge to forecast possible toxicity, half life, clearance and more for your prospective drugs.
Protein Relationships
Understand and better predict the sequencing of how a protein or enzyme will react.
Allows you to find or predict underlying causes of potential adverse effects, metabolism, therapeutic activity, and more.

AI in Drug Discovery eBook

The future is here, and this time the robots are on our side. Drug discovery is faster, safer, and more exact, all because of AI.

Trusted by Industry Leading Companies

Chat with an expert about
our available datasets

For data science and machine learning, DrugBank datasets are the industry standard and trusted around the world.