Chemical graph generators | Zendy

Mehmet Aziz Yirik | Zendy; Christoph Steinbeck | Zendy

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Chemical graph generators

Author(s) -

Mehmet Aziz Yirik,

Christoph Steinbeck

Publication year - 2021

Publication title -

plos computational biology

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.628

H-Index - 182

eISSN - 1553-7358

pISSN - 1553-734X

DOI - 10.1371/journal.pcbi.1008504

Subject(s) - cheminformatics , computer science , graph , theoretical computer science , retrosynthetic analysis , software , quantitative structure–activity relationship , artificial intelligence , machine learning , chemistry , computational chemistry , programming language , total synthesis , organic chemistry

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 .

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