Molecules in Silico: A Graph Description of Chemical Reactions
- 1 May 2007
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Modeling
- Vol. 47 (3), 805-817
- https://doi.org/10.1021/ci600470q
Abstract
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.Keywords
This publication has 11 references indexed in Scilit:
- QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling PointsJournal of Chemical Information and Modeling, 2004
- MOLGEN-CID A Canonizer for Molecules and Graphs Accessible through the InternetJournal of Chemical Information and Computer Sciences, 2004
- Molecules in Silico: The Generation of Structural Formulae and Its ApplicationsJournal of Computer Chemistry, Japan, 2004
- A Graph-Based Toy Model of ChemistryJournal of Chemical Information and Computer Sciences, 2003
- Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial SynthesisJournal of Chemical Information and Computer Sciences, 2000
- Identification of ultra-thin layers by cross-sectional Raman spectroscopyAnalytical and Bioanalytical Chemistry, 1997
- New promise in combinatorial chemistry: synthesis, characterization, and screening of small-molecule libraries in solutionCell Chemical Biology, 1995
- A Solution‐Phase Screening Procedure for the Isolation of Active Compounds from a Library of MoleculesAngewandte Chemie-International Edition, 1994
- The generation of reaction networks with RAIN. 1. The reaction generatorJournal of Chemical Information and Computer Sciences, 1991
- Phenylsulfonylsubstituierte Octabisvalene, Synthesen und ReaktionenEuropean Journal of Inorganic Chemistry, 1987