Cheminformatics: Managing chemical information

These are exciting times in terms of managing chemical information. With some 80,000 industrial chemicals loose in our environment, understanding their potential toxicity is critical. The Chemical Abstract Services Registry master list had more than 29 million entries in 2001 and of those chemicals, approximately 1000 annually end up in actual use. Methods of testing current carcinogens include laboratory animals (in vivo) at a cost of approximately $5 million over 5 years; or cell cultures (in vitro) at a cost of $20,000 to $50,000 over a period of weeks; or computer modeling (in silico) at a cost of less than one cent in less than one second.

NRRI Research

Innovative software developed at NRRI narrows the field of millions of chemical compounds to a manageable number for further lab testing-saving industry thousands of dollars. Large chemical and pharmaceutical companies like Glaxo-Wellcome and Pfizer use this technology to discover new chemicals and drugs, including an HIV-inhibitor and anti-epileptic compounds.

This technology was recently used to manage predictive toxicology of JP-8 fuel used by the U.S. Air Force-an unknown mixture of some 2,000 chemicals. It also aided in the search for a more effective, less toxic mosquito repellent.

• • Molecular Descriptors
    Characterizing chemical structures
• • QSAR
    Quantitative structure-activity relationships
• • QMSA
    Quantitative molecular similarity analysis
• • Bioinformatics
    Managing proteomic and DNA sequence data