Analysis of Chemical Structures and Therapeutic Activity of Agents for HIV and Tuberculosis

Overview

For over ten years, Gryphon Scientific has managed NIAID’s ChemDB HIV/AIDS Database. This database contains a diverse set of data describing the biological activity and chemical properties of small molecules. The public portion of the database is hosted on a government-hosted website and serves scientists within NIAID and around the world by offering crucial drug discovery data that can be used for structure-activity relationship (SAR) studies, virtual drug discovery, and training sets. The website is updated monthly with a literature surveillance memo that summarizes recent publications in drug discovery and is updated several times each year with chemical and biological data abstracted from those publications by our data entry team. The database includes a separate proprietary (NIAID-internal) portion which contains confidential experimental data from NIAID partner laboratories.

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 Methods

Gryphon Scientific leads a team, including CSRA, to successfully complete a variety tasks associated with ChemDB. In support of the public portion of the database, we monitor public sources to identify literature describing small molecules with potential therapeutic applications for HIV and Mycobacterium tuberculosis in the pre-clinical development stage. To locate the data, Gryphon staff developed specific keyword sets which are used to search the literature. Our data entry team, all scientists with chemistry or biology backgrounds, abstract complex chemical and biology information into over 25 fields in the database on a daily basis. Our team uses a combination of Oracle and Accelrys products for data storage, data entry and data processing, including automatic calculation of chemical properties. In support of the proprietary portion of the database, we provide a range of support to NIAID including literature reviews and advanced scientific analysis of drug development data such as SAR studies. We facilitate collaborations with scientists from the private sector, academia, and government.

 Results

ChemDB now contains over 395,000 compounds from over 31,000 references. Approximately 280,000 of these compounds are in the public dataset, and 115,000 compounds are in the proprietary dataset. More than 143,000 public compounds have associated anti-HIV data, and more than 43,000 public compounds have associated anti-Mycobacterium tuberculosis data. The database has been used by researchers at NIAID, across the U.S., and internationally to further drug discovery.

Resources

The government-hosted ChemDB website is accessible at: https://chemdb.niaid.nih.gov/.