Chemical graph generators.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 33400699.
- Also identified by DOI 10.1371/journal.pcbi.1008504 and PMC identifier 7785115.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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.
Medical subject headings
- Cheminformatics
- Models, Molecular
- Software