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NIST Adds 2D Inhibitor Data to HIV Protein Structure Database

BOSTON, March 30 (GenomeWeb News) - The National Institute of Standards and Technology has released a beta version of a new database containing 2D structural information for HIV protease inhibitors, an NIST researcher said today.


Speaking at Cambridge Healthtech Institute's annual Virtual Screening and Structure-Based Drug Design conference, Thalapady Bhat, senior scientist in NIST's biotechnology division, said that a beta version of the 2D chemical structure resource went live last week.


The database is a component of the HIV Structural Reference Database (HIVSD) that NIST launched in July, which contains HIV-related protein structures derived from the Protein Data Bank as well as previously unpublished structures from other resources. According to Bhat, the database contains 70 percent more HIV protease structures than are available in the PDB.


The new resource adds 2D chemical structures for around 500 active HIV protease inhibitors, Bhat said.


HIVSD, available here, is a collaboration between NIST, the National Cancer Institute, and the National Institute of Allergy and Infectious Diseases. Bhat said that the database has recorded nearly 2 million hits so far.


Bhat said that the new 2D chemical information is fully integrated with the 3D protein structural data, and that NIST has indexed the 2D information so that users can search the database with text strings or chemical features using a new algorithm called Chem-BLAST (Chemical Block Layered Alignment of Structure Technique).

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