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

JF - Match

SN - 0340-6253

IS - 2

ER -