A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom‐to‐atom mapping, reaction retrieval systems, compute...

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Veröffentlicht in:Molecular informatics 2014-06, Vol.33 (6-7), p.469-476
1. Verfasser: Warr, Wendy A.
Format: Artikel
Sprache:eng
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Zusammenfassung:This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom‐to‐atom mapping, reaction retrieval systems, computer‐aided synthesis design, retrosynthesis, reaction prediction and synthetic feasibility. In the time available the coverage of each topic can only be cursory; the main usefulness of this article to the research community is the extensive bibliography.
ISSN:1868-1743
1868-1751
DOI:10.1002/minf.201400052