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Chemical graph generators

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  • Mehmet Aziz Yirik
  • Christoph Steinbeck

Abstract

Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.

Suggested Citation

  • Mehmet Aziz Yirik & Christoph Steinbeck, 2021. "Chemical graph generators," PLOS Computational Biology, Public Library of Science, vol. 17(1), pages 1-11, January.
    • Handle: RePEc:plo:pcbi00:1008504
    DOI: 10.1371/journal.pcbi.1008504
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