NIH Molecular Libraries
NIH Molecular Libraries Lab Assistant Evotec (US) Inc.

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

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 centers.

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 re-synthesized.

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