Effective Jan. 1, 2017, NCATS will no longer supply compounds and NIH Clinical Collection sets through its Small Molecule Repository (SMR). Queries concerning NCATS compounds may be referred to firstname.lastname@example.org.
Project > Informatics
The MLSMR project requires
extensive data tracking. Evotec (US) Inc., created ComIT (Compound
Inventory Tracking), an Oracle based
application, to track, manage, and report
all sample operations from ordering from our
suppliers through shipment to the screening
ComIT, a customization of
CambridgeSoft's Inventory Enterprise
application, coordinates what physically happens in
the repository and communicates it to users inside
and outside Evotec (US) Inc.. Repository workers
access ComIT by a standard web browser
interface and use the application to
automatically guide and record their work.
ComIT monitors the inventory of each compound
so that depleted samples can be re-supplied or
MLSMR deposits the structures of compounds
accepted into the repository into PubChem,
NCBI's database of small organic molecules and their
biological activity. The MLPCN screening centers will
link to these substances when depositing their HTS
data with PubChem.
SDF of Entire MLSMR Collection.
To download the SDF file(s) of the entire MLSMR collection
please use this link: SDF File
To download the most up-to-date SDF file(s) of the entire MLSMR collection from PubChem click here:
This will open PubChem Substance webpage with the search for more than 340K+ MLSMR substances.
On PubChem Substance page click download icon ()
under the Tools: in the upper left corner,
then follow instructions from PubChem site on downloading procedure.
A list of available searches that can be performed on the MLSMR in Pubchem can be found in our Pubchem Reference