QSAR and QSPR at the ACS Meeting, August 2000
The American Chemical Society’s National Meeting in Washington DC had four full days of symposia and papers devoted to QSAR and QSPR. Most of the papers were in the Division of Computers in Chemistry. Symposia topics included “Current Status of Molecular Force Fields,” QSAR in vivo,” “Computational ADME,” and “Molecular Connectivity.”
A highlight was seeing and listening to Corwin Hansch describe his huge database of QSAR equations and how data mining software can pick out relationships that might not be obvious by visual inspection. People interested in Corwin’s work with his database should consult his recent papers.
Many of the papers were using QSAR and QSPR with libraries to identify pharmacophoric groups that would have desirable ADME (absorption, distribution, metabolism and excretion) properties. As anyone who works in the field pharmaceutics knows, these are complex phenomena with a variety of mechanisms affecting the drug’s fate. Whereas several years ago, multivariate statistics was the way to analyze large data sets from which large numbers of variables are generated, many of the papers now describe the use of neural networks and genetic algorithms.
Another group of papers applied the same techniques used with “drug libraries” to very large toxicological databases. The end point usually was death, but death was caused by a variety of mechanisms. The problem to be solved was how to locate common toxicological mechanisms among very diverse structure sets.
Unique to this ACS meeting was the 25th anniversary symposia on Molecular Connectivity. It was very international in scope and featured both the developers of the technique and some of the younger investigators. A nice feature was a round table discussion at the end of the formal talks that encouraged audience participation. Much of the conversation revolved on how to interpret the connectivity values in physicochemical terms and how can one use a connectivity relationship to design additional active compounds.
The tentative program for symposia sponsored by the Division of Computers in Chemistry at the April ACS meeting in San Diego promises to be as provocative as the Washington meeting. Workers in the field of QSAR should seriously consider attending these meetings. They definitely are QSAR and QSPR focused.
Last Updated: March 15, 2001