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NIH Molecular Library Initiative


As genomics research reveals more about the enormous complexity of cell function, new approaches are needed to understand the details. Small molecule probes can be minutely targeted to interact with one site of a cell’s chemical machinery, thus providing information on a specific step in a cascade of cell functions. In some cases, small molecules may have activity that gives them potential for eventual therapeutic as well as research use; or, they may identify targets in the cell for the design of future therapies.

The Molecular Libraries Screening Centers Network (MLSCN) is a new national high-throughput biological screening resource that was launched on June 15, 2005. The goals of the MLSCN are to expand the availability and use of chemical probes to explore the function of genes, cells, and pathways in health and disease, and to provide annotated information on the biological activities of compounds contained in the central Molecular Libraries Small Molecule Repository in a public database (PubChem).

PubChem is a public database with annotated information about the biological activities of compounds in the Molecular Libraries Small Molecule Repository (MLSMR) as well as chemical structures and compound probe information. PubChem was created on behalf of the Molecular Libraries Roadmap Initiative by the National Center for Biotechnology Information (NCBI). Various data, including records on substances and compounds and assay screening, are organized in three linked databases within the NCBI’s Entrez information retrieval system: PCSubstance, PCCompound, and PCBioAssay. Links from PubChem’s chemical structure records to other Entrez databases provide information on biological properties. These include links to PubMed scientific literature and NCBI’s protein 3D structure resource. Links to depositor web sites provide further information on PubChem depositors. The databse also provides a fast chemical structure similarity search tool.

The Molecular Libraries Probe Production Centers Network is the second phase of a program begun in 2004 as part of the Molecular Libraries and Imaging Initiative under NIH’s Roadmap for Medical Research. Using assays — laboratory tests used to screen for specific types of probes — solicited by NIH from the research community, the network will screen a library of more than 300,000 small molecules maintained in the program’s Molecular Libraries Small Molecule Repository . The repository is located in San Francisco at Biofocus, a drug discovery research company. Data generated by the screening is available to the public through PubChem, a database created and managed by NIH’s National Library of Medicine.

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