New techniques enhance structure activity work

Abstract

A group of industrial chemists and several academic collaborators are fomenting revolution in the normally sedate field of quantitative structureactivity relationships (QSAR). They are developing a series of QSAR techniques they hope will replace some traditional QSAR concepts that they believe are over the hill. In QSAR, mathematical descriptors of molecular structure are used as a basis for predicting chemical and physical properties or biological activity. QSAR is widely used for drug discovery, among other applications. For example, it can be employed to predict partition coefficients, lipophilicities, or relative reactivities with biological receptors to support drug-design efforts. But Jack W. Frazer of Tuolumne, Calif., team leader of a scientific computing group that consults for Eastman Kodak, believes QSAR techniques up to now have not realized their true potential. Several years ago, Frazer's group was asked to bring new insights and computer technology to the drug discovery process at Koda...