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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 |
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