Molecules in silico: A graph description of chemical reactions

Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker

doi:10.1021/ci600470q

Molecules in silico: A graph description of chemical reactions

Titel in Übersetzung: Moleküle in silico: Beschreibung chemischer Reaktionen als Graphen

Adalbert Kerber
, Reinhard Laue
, Markus Meringer
, Christoph Rücker

Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › Begutachtung

18 Zitate (Scopus)

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.

Titel in Übersetzung	Moleküle in silico: Beschreibung chemischer Reaktionen als Graphen
Originalsprache	Englisch
Zeitschrift	Journal of Chemical Information and Modeling
Jahrgang	47
Ausgabenummer	3
Seiten (von - bis)	805-817
Seitenumfang	13
DOIs	https://doi.org/10.1021/ci600470q
Publikationsstatus	Erschienen - 29.05.2007
Extern publiziert	Ja

Fachgebiete und Schlagwörter

Chemie

ASJC Scopus Sachgebiete

Chemie (insg.)
Bibliotheks- und Informationswissenschaften
Angewandte Informatik
Chemische Verfahrenstechnik (insg.)

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10.1021/ci600470q

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PY - 2007/5/29

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KW - Chemistry

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Molecules in silico: A graph description of chemical reactions

Abstract

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