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

Adalbert Kerber
, Reinhard Laue
, Markus Meringer
, Christoph Rücker

Research output: Journal contributions › Journal articles › Research › peer-review

18 Citations (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.

Translated title of the contribution	Moleküle in silico: Beschreibung chemischer Reaktionen als Graphen
Original language	English
Journal	Journal of Chemical Information and Modeling
Volume	47
Issue number	3
Pages (from-to)	805-817
Number of pages	13
DOIs	https://doi.org/10.1021/ci600470q
Publication status	Published - 29.05.2007
Externally published	Yes

Research areas and keywords

Chemistry

ASJC Scopus Subject Areas

Chemistry(all)
Library and Information Sciences
Computer Science Applications
Chemical Engineering(all)

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10.1021/ci600470q

Cite this

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title = "Molecules in silico: A graph description of chemical reactions",

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 = "Chemistry",

author = "Adalbert Kerber and Reinhard Laue and Markus Meringer and Christoph R{\"u}cker",

year = "2007",

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doi = "10.1021/ci600470q",

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T2 - A graph description of chemical reactions

AU - Kerber, Adalbert

AU - Laue, Reinhard

AU - Meringer, Markus

AU - Rücker, Christoph

PY - 2007/5/29

Y1 - 2007/5/29

N2 - 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.

AB - 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.

KW - Chemistry

UR - https://www.scopus.com/pages/publications/34250885832

UR - https://www.mendeley.com/catalogue/caf7384e-40b2-3d2a-859e-383111f9324d/

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DO - 10.1021/ci600470q

M3 - Journal articles

SN - 1549-960X

VL - 47

SP - 805

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JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

IS - 3

ER -

Molecules in silico: A graph description of chemical reactions

Abstract

Research areas and keywords

ASJC Scopus Subject Areas

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