Atomic Reaction Mapping
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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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