Cheminformatics: Redefining the Crucible

A key facet of any drug discovery effort is the library-screening step in which researchers test millions of chemical compounds for a desired property. Scientists must try to determine what the resulting leads have in common, chemically speaking, and then they must scour chemical libraries for other candidate compounds containing those features. This, fundamentally, is the challenge of cheminformatics. Scott Hutton, president and CEO of San Diego-based ChemNavigator.com Inc., defines cheminforma

Chris Smith
Apr 14, 2002
A key facet of any drug discovery effort is the library-screening step in which researchers test millions of chemical compounds for a desired property. Scientists must try to determine what the resulting leads have in common, chemically speaking, and then they must scour chemical libraries for other candidate compounds containing those features. This, fundamentally, is the challenge of cheminformatics. Scott Hutton, president and CEO of San Diego-based ChemNavigator.com Inc., defines cheminformatics as the application of techniques and technology associated with managing chemical structures databases, especially small, drug-like structures.

Though similar in etymology to bioinformatics, which Hutton describes as "the new kid on the block," cheminformatics presents developers with challenges that bioinformaticians need not face. Cheminformatics software manipulates data that describe a compound's three-dimensional structure, while bioinformatics problems deal with long strings of nucleotides or amino acids. These molecules are unconstrained in terms of their constituent parts—that is, they...