Modeling chemical reactions for drug design

  • J. Gasteiger
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Chemical reactions are involved at many stages of the drug design
process. This starts with the analysis of biochemical pathways that
are controlled by enzymes that might be downregulated in certain
diseases. In the lead discovery and lead optimization process compounds
have to be synthesized in order to test them for their biological
activity. And finally, the metabolism of a drug has to be established.
A better understanding of chemical reactions could strongly help
in making the drug design process more efficient. We have developed
methods for quantifying the concepts an organic chemist is using
in rationalizing reaction mechanisms. These methods allow a comprehensive
modeling of chemical reactivity and thus are applicable to a wide
variety of chemical reactions, from gas phase reactions to biochemical
pathways. They are empirical in nature and therefore allow the rapid
processing of large sets of structures and reactions. We will show
here how methods have been developed for the prediction of acidity
values and of the regioselectivity in organic reactions, for designing
the synthesis of organic molecules and of combinatorial libraries,
and for furthering our understanding of enzyme-catalyzed reactions
and of the metabolism of drugs.

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  • J. Gasteiger

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