Effective Jan. 1, 2017, NCATS will no longer supply compounds and NIH Clinical Collection sets through its Small Molecule Repository (SMR). NCATS is processing SMR orders placed prior to Dec. 31, 2016, and investigators should expect delivery by no later than Jan. 31, 2017. The SMR website will remain accessible through Jan. 31, 2017, and then permanently shut down. NCATS thanks all who supported the SMR over the years.
Project > Compound
compounds appropriate for the NIH Molecular
Libraries Probe Production Center Network collection by
evaluating and selecting from commercial, academic,
and government suppliers. We group compounds into
- Specialty Sets (SS) comprising known
bioactives such as drugs, toxins, metabolites, and
- Natural Products (NP) and derivatives
from known and documented natural sources
- Targeted Libraries (TL) subcategorized
into protease, kinase, GPCR, ion channel, and
nuclear receptor sets
- Diversity Compounds (DC) all other
compounds available for purchase or
compounds for acquisition based on the following
- Samples are at least 90% pure; each
sample is tested for identity and purity.
- At least 10 mg of each sample is
available from the supplier.
- Compounds have an acceptable range of
physicochemical properties, including
calculated water solubility, to allow good
performance in HTS assays
- Compounds exclude reactive functional
groups or moieties known to interfere with HTS.
MLSMR Excluded Functionality filters.
- Compounds contribute to the diversity of their
class. MLSMR clusters as many as four close
analogs around each diverse compound to provide
instant Structure Activity Relationship
(SAR) data for screening hits.
Learn more about the criteria for selection of the compounds
for MLSMR Collection.
Strategy for selection of natural products.