Chem-tox informatics: data mining using a medicinal chemistry building block approach

Relating chemical structure to biological activity is not a new endeavor, however, the ability to do this on large datasets is just emerging. To cope with the enormous amounts of data being generated, an assortment of computational methods has been developed in the fields of chemoinformatics and computational toxicology. Many of the molecular descriptors used in these approaches are abstract, theoretical constructs that are difficult to understand and visualize. Having easily recognized chemical features, such as those in several new programs, will allow chemists to use toxicological information (or any biological information) when designing new libraries. These improved chem-tox informatics systems will have an impact on library design, hit and lead optimization, development candidate testing and regulatory review.