Accessing MLSMR Compounds in PubChem

Structures of all compounds in the Molecular Libraries Small Molecule Repository (MLSMR) are deposited into PubChem, a public sector cheminformatics database of small organic molecules and their biological activities managed by the National Center for Biotechnology Information (NCBI). The Molecular Libraries Screening Centers will link to these substances when depositing HTS data (e.g., this includes data on the biological activities from HTS assays generated by the MLSCN) into PubChem. To access data on the structures of compounds in the MLSMR collection click on the previous link or search the PubChem Substance records using the keyword “MLSMR.”

An important distinction that should be noted is that between PubChem Substances and PubChem Compounds. Stated briefly, PubChem Substances refer to structures supplied by depositors, whereas PubChem Compounds include unique structures with computed properties.

Additional Tools:

• PubChem Power User Gateway (PUG) is released. PUG is an XML-based programmatic interface to PubChem that can perform structure searching and structure download. A SOAP-compliant wrapper is available.

For additional inquiries about PubChem, write to the PubChem helpdesk (info@ncbi.nlm.nih.gov) or see the Frequently Asked Questions page.