Open AccessChemical graph generators
Author(s) -
Mehmet Aziz Yirik,
Christoph Steinbeck
Publication year - 2021
Publication title -
plos computational biology/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 .