What's a drug designer to do?

CINF 74

Robert D. Clark, bclark@tripos.com, Informatics Research Center, Tripos, 1699 S. Hanley Rd., St. Louis, MO 63144
The goal of computer-aided drug design (CADD) has always been to help identify better drugs faster. Achieving this goal has always been difficult, and it has become more so in the last several years. Increasingly complex constraints have been imposed on drug candidates as the focus of pharmaceutical research efforts have shifted away from cures and towards very long-term treatments for chronic diseases. Such treatments are necessarily more prone to side effects and long-term toxicity. Techniques based on structure-activity relationships (SAR) of one sort or another have critical to CADD, but such techniques are by their nature ill-suited for identifying the sort of idiosyncratic problems involved in clinical failures due to lack of efficacy and toxicity. In light of these considerations, finding ways to combine SARs into robust meta-analyses is likely to become more important in the years ahead.