Compound Management

The compound management staff operate in partnership with the automation team. Using numerous types of sophisticated and automated sample management and liquid-handling instrumentation, these experts provide follow-up and dose-response library-plating services for NCATS screening activities.

Screening access to NCATS’ compound libraries is provided through collaboration. Requests for new collaborations should be directed to the Early Translation Branch.


The compound management team acquires chemicals for small molecule screening and registers chemical structures into a hybrid commercial/in-house database. Using rigorous storage and retrieval protocols, NCATS experts prepare chemicals and disperse them into multiple vials and plate types. The team evaluates and implements novel technologies and methods and also develops custom software and Web development solutions to achieve an efficient workflow.


Compound Type

Compound Collection

Number of Compounds

Ideal Application





Identification of novel modulators of drug target

The Molecular Libraries Small Molecule Repository (MLSMR) is a chemically diverse collection of small molecules used for probe discovery as part of the now-retired Molecular Libraries Probe Production Centers Network (MLPCN).


Due to the expansion of NCATS’ compound libraries and the commercial availability of many small molecules from the original NCATS Small Molecule Repository (SMR), NCATS has sunsetted the SMR.


NExT Diversity Libraries


Identification of novel modulators of drug target

The NExT Diversity Libraries contain chemical scaffolds across 10 commercial suppliers and compounds that were selected to fall within the boundaries of drug-like chemical space (e.g., Lipinski's rule of five, high QED scores).


Assorted collections


Assay validation, identification of control compounds

Commercially available chemical libraries are available to help validate HTS-amenable assays and identify potential small molecule controls. These libraries contain a number of privileged scaffolds and are often biased toward known bioactivity and polypharmacology.

NCATS exclusive



Identification of novel modulators of drug target

NCATS has assembled the Genesis collection to provide a novel modern chemical library that emphasizes high-quality chemical starting points, sp3-enriched chemotypes, and core scaffolds that enable rapid purchase and derivatization via medicinal chemistry.

NCATS exclusive



Identification of novel modulators of drug target

The Sytravon library is a retired Pharma screening collection that contains a diversity of novel small molecules, with an emphasis on medicinal chemistry-tractable scaffolds.

NCATS exclusive



Characterization of target/pathway biology

The NCATS Pharmacologically Active Chemical Toolbox (NPACT) is a library of annotated compounds that inform on novel phenotypes, biological pathways and cellular processes. There are more than 7,000 mechanisms and phenotypes identified in the literature and worldwide patents that cover biological interactions within mammalian, microbial, plant and other model systems.

NCATS exclusive



Drug repurposing

The NCATS Pharmaceutical Collection (NPC) is a library of all compounds that have been approved for use by the Food and Drug Administration, along with a number of approved molecules from related agencies in foreign countries.