Diversity Compound Libraries

It is generally accepted that chemical diversity leads to diversity in bioactivity, hence majority high-throughput screening screening (HTS) efforts utilize compounds that are selected for being as unlike each other as possible. Highly diverse, optimized compound libraries improve the success of HTS by minimizing false positives and maximizing hit rates without significant increase in the library size.

We offer diversity subsets of any size based on Reaxense's in-stock chemical space (comprising over 300,000 compounds). The subsets can be designed on your request with various methods of choice (pairwise, clustering, shape-based, scaffold-based etc.) and finalized by applying specific physico-chemical criteria or medicinal chemistry rules.

 Please contact us to provide your specific needs, and our team of computational chemists and med-chem experts will be ready to help.

Currently, there are 5 pre-designed subsets (Diversity Compound Libraries) for immediate formatting and delivery:

Library Number of compounds Number of unique scaffolds
1K Diversity Library 1,000 798
3K Diversity Library 3,000 2,388
6K Diversity Library 6,000 4,601
10K Diversity Library 10,000 7,456
15K Diversity Library 15,000 10,724


  • 5 Diversity Compound Libraries of 1,000 - 15,000 drug-like compounds
  • Available with various formatting options to meet any HTS needs
  • No pan-assay interference (PAINS) compounds
  • Compounds with reactive and toxic groups filtered out
  • Highest possible diversity over each library
  • Purity >90%; spectral data available

Product Sheet (PDF)

Product sheet with detailed description is available in PDF format

Reaxense Diversity Compound Libraries

Get Files

These libraries are available in structure-data file format (SDF) and other common formats such as XLS, CSV, PDF. Please contact us to obtain these libraries as well as the information on price and delivery.

Contact us

 The compounds are in stock for prompt delivery. Cherry-picking is available.