Molecules in silico: A graph description of chemical reactions

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Molecules in silico: A graph description of chemical reactions. / Kerber, Adalbert; Laue, Reinhard; Meringer, Markus et al.
In: Journal of Chemical Information and Modeling, Vol. 47, No. 3, 29.05.2007, p. 805-817.

Research output: Journal contributionsJournal articlesResearchpeer-review

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Kerber A, Laue R, Meringer M, Rücker C. Molecules in silico: A graph description of chemical reactions. Journal of Chemical Information and Modeling. 2007 May 29;47(3):805-817. doi: 10.1021/ci600470q

Bibtex

@article{0835ccc837534da88863568efa117884,
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",
month = may,
day = "29",
doi = "10.1021/ci600470q",
language = "English",
volume = "47",
pages = "805--817",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-960X",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Molecules in silico

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 - http://www.scopus.com/inward/record.url?scp=34250885832&partnerID=8YFLogxK

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

U2 - 10.1021/ci600470q

DO - 10.1021/ci600470q

M3 - Journal articles

VL - 47

SP - 805

EP - 817

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-960X

IS - 3

ER -

DOI