Abstract
Chemical graph generators are software packages to generate computer representations ofchemical structuresadhering to certainboundary conditions. Their development is a research topic ofcheminformatics. Chemical graph generators are used in areas such as virtuallibrarygeneration indrug design, inmolecular designwith specified properties, called inverseQSAR/QSPR, as well as inorganic synthesis design,retrosynthesisor in systems forcomputer-assisted structure elucidation(CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computationalmetabolomics, a current area ofcomputational biology.
Publisher
Public Library of Science (PLoS)
Subject
Computational Theory and Mathematics,Cellular and Molecular Neuroscience,Genetics,Molecular Biology,Ecology,Modelling and Simulation,Ecology, Evolution, Behavior and Systematics
Reference46 articles.
1. Prediction of the folding of short polypeptide segments by uniform conformational sampling;R Bruccoleri;Biopolymers: Original Research on Biomolecules,1987
2. DENDRAL-a computer program for generating and filtering chemical structures;G Sutherland;STANFORD UNIV CALIF DEPT OF COMPUTER SCIENCE,1967
3. Mathematical synthesis and analysis of molecular structures;V Serov;Journal of Molecular Structure,1976
4. Orderly algorithms for generating restricted classes of graphs;C Colbourn;Journal of Graph Theory,1979
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献