compound library

ChemDiv provides world’s largest collection of 1,500,000+ small molecules for various applications. This collection is represented by specifically selected Libraries all of which are commercially available and can be customized to YOUR specific needs. Please proceed to “Library Descriptions” or “Library FAQs” to learn more about customizing these tools to YOUR specific needs.

1. How do you build your library?
2. What constitutes your library?
3. How can I search through your library?
4. Do you use any additional / specific filters?
5. How are samples in your library stored?
6. How pure are your compounds? Do you provide any analytical data when delivering your libraries to the end users?
7. What form can you supply compounds from your library in?
8. Can I obtain additional amounts of your library samples?

1. How do you build your library?

ChemDiv’s approach is to design novel scaffolds (Reaxys and SciFilder hit count as zero), validate chemical procedures of their synthesis, and populate those with final compounds in parallel synthesis fashion. As of present, our library is represented by 10,000+ diverse scaffolds with up to 700 compounds per scaffold population. Each year we design and put into production 1,000+ novel scaffolds, thus releasing up to 200,000 novel molecules annually into our library.

2. What constitutes your library?

Our library consists of various sub-libraries each carefully selected to address its primary goal. Those include Discovery Chemistry, set of Focused Libraries (against a given target, usually an enzyme or protein), Targeted Diversity Library (specifically selected as a tool to address discovery needs in a given therapeutic field), Library of Fragments (for SBDD (Structure Based Drug Discovery)), Library of Peptidomimetics (a function-specific library). As an additional discovery tool we also introduced CHeST (Constructs, Helpful Singletons & Templates) Library – a diverse selection of molecules to address multiple specific needs for selected areas of a drug discovery process. This includes Building Blocks, Natural and Natural-like Compounds, and Agrochemicals.

3. How can I search through your library?

The first step in evaluation of our library is to access the data base with structures representing it. In addition to compound structures we also provide their physio-chemical parameters that are calculated in-silico for any given compound. Those usually include MW (molecular weight), PSA (polar surface area), HBA & HBD (H-bond acceptors and donors), NRB (rotatable bonds), clogP, clogD, etc. Typically the search / selection can be done based on these parameters, as well as on a variety of others like diversity, novelty, structural similarity to a given prototype, and even bio-isosteric similarity. We will gladly perform any search / selection based on your needs.

4. Do you use any additional / specific filters?

Yes! Based on our 10+ years experience in rational drug design and medicinal chemistry we configured a set of unique “medchem filters” – MCF1, MCF2, MCF3, and MCF4. Each of those performs a specific function and can be used separately or in combination with other available search criteria and filters.

MCF1 screens libraries for presence of ~100 chemical groups that are considered reactive, unstable, and often toxic (e.g. haloanhydrides, hydrazines, aldehydes, etc.).

Based on ~30 groups, MCF2 flags chemotypes proven to impart acute or chronic toxicity. This filter can be waived though for specific purposes in new libraries design.

MCF3 evaluates physic-chemical parameters of compounds and classifies them in accordance with Lipinski’s Rule of Five (Ro5) and Veber’s Rule of Two.

MCF4 screens library compounds on the basis of their novelty and IP-potential. For example, it flags trivial compounds readily obtained by coupling of two simple commercially available reagents.

5. How are samples in your library stored?

We store all the library samples as dry powders in individual glass vials. The default storage temperature is +4 0 C to prevent any water condensation. Most of the samples in our library are non-volatile and stable, crystalline and amorphous solids; there are a small number of samples that are pure liquids or oily substances.

6. How pure are your compounds? Do you provide any analytical data when delivering your libraries to the end users?

The minimum guaranteed purity for all our library samples is 90% (by NMR and/or LCMS). This is our standard policy never to release samples with purity less than 90% into our library. Moreover, we routinely perform annual quality check on all the library samples to make sure their current purity stays 90%. When delivering libraries to end users we always enclose analytical data (NMR and/or LCMS spectra) for each sample on a separate data source. Our standard NMR and LCMS purity protocols can be found here.

7. What form can you supply compounds from your library in?

The selected libraries / library samples can be supplied as dry powders, DMSO solutions with pre-defined compound final concentration, or as dry films. A variety of library storage supplies is available too: storage tubes in racks (96 well format), microplates (both 96 and 384 well formats), individual glass vials. Custom replication (mother / daughter plates) and combination of formats can be performed as well. We can also provide any selected library in YOUR preferable compound storage supplies.

8. Can I obtain additional amounts of your library samples?

We usually release all new samples into our collection in 200-250 mg amounts. As long as the sample is available YOU can re-purchase any amount within its immediate availability range. We also gladly perform the re-synthesis of any given sample from our library in requested yield.

Explore our libraries:

Targeted Diversity
Focused Libraries
Fragments and beyond
Peptidomimetic Libraries