Modeling chemical reactions and mechanisms can be of great benefit
to the chemical process industry. A typical chemical mechanism is a
database composed of thousands of reactions involving a hundred or
more species. A fundamental prerequisite of mechanism analysis and
classification is the ability to map atomic reactions. Reaction
mapping is also fundamental in the analysis of biological pathways,
enzymatic reaction data, tracer experiments, and the consistency
checking of pathway databases. Biological molecules often have
complex structures that can be nearly impossible to validate
manually. Until now, reaction mapping approaches have relied on
solutions based on attempts to partially solve NP-Complete problems
or limiting the type of reaction processed. This book presents
algorithms that are uniquely capable of mapping any reaction that
can be represented as a set of chemical graphs, efficiently and
optimally. MechA, a system built for mechanism analysis using an
expert system as well as these algorithms is also described. This
book should be of interest to those with a background in
cheminformatics, bioinformatics, algorithms, expert systems, or
chemical engineering.
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