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Chemical graph generators.

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.

SUBMITTER: Yirik MA

PROVIDER: S-EPMC7785115 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Chemical graph generators.

Yirik Mehmet Aziz MA Steinbeck Christoph C

PLoS computational biology 20210105 1

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 ...[more]

PMID: 33400699

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