Abstract
Chemical graph generators are software packages to generate computer representations ofchemical structuresadhering to certainboundary conditions. Their development is a research topic ofcheminformatics. Chemical graph generators are used in areas such as virtuallibrarygeneration indrug design, inmolecular designwith specified properties, called inverseQSAR/QSPR, as well as inorganic synthesis design,retrosynthesisor in systems forcomputer-assisted structure elucidation(CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computationalmetabolomics, a current area ofcomputational biology.
Publisher
Public Library of Science (PLoS)
Subject
Computational Theory and Mathematics,Cellular and Molecular Neuroscience,Genetics,Molecular Biology,Ecology,Modelling and Simulation,Ecology, Evolution, Behavior and Systematics
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