Computer-Aided Selection of Chemicals for Biological Testing: Estimation of Biological Activity

The United States National Cancer Institute manages a program whose goal is the discovery and development of drugs to be used in the treatment of cancer. This Program, which began in 1955, has examined approximately 500,000 materials for anticancer activity and it continues to screen much smaller numbers of compounds per year. The large database that has been built as a result of this work was used between 1980 and 1985 as the basis of an experiment in which the potential biological activity of a chemical structure was estimated before the compound was acquired and tested. The accuracy of such estimates and the impact upon the overall program is described.