Our Compound Libraries

The ACDD has multiple small molecule screening libraries from both Spectrum and ChemDiv.

Spectrum Collection

The Spectrum FDA collection contains:

  • 2,560 compounds purchased from MicroSource Discovery Systems;
  • 1,040 drugs that have reached clinical trial stages in the USA (each compound has been assigned USAN or USP status and is included in the authorized list of established names for drugs in the USA);
  • 240 drugs that are marketed in Europe and/or Asia; and
  • 1,280 pure natural products and their derivatives

The collection is stored as 10mM stocks in 96 well plates. 

One of the major purposes of this collection is for repurposing projects.

An example would be to test approved cancer chemotherapeutic drugs on new cancers which currently don’t have an approved treatment. An additional application is to use the collection as a starting point to validate new screens or for mechanistic studies since many of the compounds have clear mechanisms of action. Also, since this is an approved drug collection, drug like properties should in general be very good.

ChemDiv Collection

The ChemDiv collection is a discovery library of ~ 35,000 compounds intended for novel drug discovery. There are multiple sub-collections within the library including Diversity, CNS, PPI (protein-protein interaction), Covalent, Annotated, and Fragment libraries.

From ChemDiv: “The libraries have a perfect diversity scoring by Tanimoto similarity threshold, by bias against undesirable structural patterns. Structural enrichment is done with the focus on novel chemistry by Markush fragments. The scaffolds are prioritized by structural complexity, by 3D shape diversity and Fsp3 distribution range. All compounds passed REOS and PAINS filters, have high MCE-18 score, optimized solubility, and «target diversity» approach in biological activity.”

The Diversity collection is a great all-purpose library with diverse scaffolds that is a great place to start drug discovery projects. There are ~ 9,000 compounds in this collection; it is stored in 384 well plates as 10mM stocks.

The CNS collection is biased for compounds intended to cross the blood-brain barrier for neurological conditions.

Note the blood brain barrier penetration ability of these compounds is only a calculated value; BBB penetration of these compounds is not validated. In many cases these molecules have been selected for higher lipophilicity as well as other parameters.

The PPI collection is biased for small molecules intended to disrupt protein-protein interactions. These interactions are typically more difficult to target because instead of a traditional pocket, the interaction is larger and has a flatter interface. 

The Fragment collection contains 1,680 small molecules with a smaller molecular weight and simpler scaffold chemistry. In some cases when screening standard small molecules there are limited modifications possible before molecules grow too large to be, “drug-like.” The benefit of using a Fragment library is that it leaves a lot of room for chemical optimization and adding new features for drug-like purposes like improving solubility, permeability, or BBB penetration as examples.

The Covalent collection contains 1,766 small molecules. Covalent molecules bind their targets differently than traditional drug-like small molecules. Covalent inhibitors bind to their target and result in covalent bond formation. This covalent bond forms an irreversible bond which may be useful for extended therapeutic responses.