Molecules in silico: The generation of structural formulae and its applications.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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in: Journal of Computer Chemistry, Japan, Jahrgang 3, Nr. 3, 10.09.2004, S. 85-96.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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RIS
TY - JOUR
T1 - Molecules in silico
T2 - The generation of structural formulae and its applications.
AU - Kerber, Adalbert
AU - Laue, Reinhard
AU - Meringer, Markus
AU - Rücker, Christoph
PY - 2004/9/10
Y1 - 2004/9/10
N2 - In information processing, in combinatorial chemistry, in structure elucidation, and in several other fields of chemistry, the computer-aided generation of all structures (constitutional formulae) within a defined structure space has become increasingly important. In this brief review the mathematical foundations of the classical molecular model and thus of the generation process are outlined, and the current state of structure generation as applied in software developed by the Bayreuth group is discussed.
AB - In information processing, in combinatorial chemistry, in structure elucidation, and in several other fields of chemistry, the computer-aided generation of all structures (constitutional formulae) within a defined structure space has become increasingly important. In this brief review the mathematical foundations of the classical molecular model and thus of the generation process are outlined, and the current state of structure generation as applied in software developed by the Bayreuth group is discussed.
KW - Chemistry
KW - Molecular graphs
KW - strutural formulae
KW - Molecular generator
KW - structure elucidation
KW - Patents in chemistry
KW - combinatorial libraries
UR - https://www.mendeley.com/catalogue/03df0d84-c61e-3270-8c03-ca87de87c0d6/
U2 - 10.2477/jccj.3.85
DO - 10.2477/jccj.3.85
M3 - Journal articles
VL - 3
SP - 85
EP - 96
JO - Journal of Computer Chemistry, Japan
JF - Journal of Computer Chemistry, Japan
SN - 1347-1767
IS - 3
ER -