History and progress of the generation of structural formulae in chemistry and its applications.
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in: MATCH Communications in mathematical and in computer chemistry, Jahrgang 58, Nr. 2, 2007, S. 239-280.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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TY - JOUR
T1 - History and progress of the generation of structural formulae in chemistry and its applications.
AU - Gugisch, Ralf
AU - Kerber, Adalbert
AU - Laue, Reinhard
AU - Meringer, Markus
AU - Rücker, Christoph
PY - 2007
Y1 - 2007
N2 - After a few remarks on the history of molecular modelling we de-scribe certain mathematical aspects of the generation of molecularstructural formulae. The focus is on the automatic generation of struc-tural formulae for the purpose of molecular structure elucidation andthe examination of molecular libraries. The aim is to give a reviewand to point to relevant literature. We demonstrate an applicationin the area of quantitative structure-property/activity relationships.Then, we give a glance on ongoing research in the generation of 3D-structures (stereoisomers and conformers), and finally we mention twoproblems that should be solved in the near future, the possible use ofhypergraphs, and the generation of patent libraries.
AB - After a few remarks on the history of molecular modelling we de-scribe certain mathematical aspects of the generation of molecularstructural formulae. The focus is on the automatic generation of struc-tural formulae for the purpose of molecular structure elucidation andthe examination of molecular libraries. The aim is to give a reviewand to point to relevant literature. We demonstrate an applicationin the area of quantitative structure-property/activity relationships.Then, we give a glance on ongoing research in the generation of 3D-structures (stereoisomers and conformers), and finally we mention twoproblems that should be solved in the near future, the possible use ofhypergraphs, and the generation of patent libraries.
KW - Chemistry
KW - Mathematics
UR - http://www.scopus.com/inward/record.url?scp=34548648789&partnerID=8YFLogxK
M3 - Journal articles
VL - 58
SP - 239
EP - 280
JO - MATCH Communications in mathematical and in computer chemistry
JF - MATCH Communications in mathematical and in computer chemistry
SN - 0340-6253
IS - 2
ER -