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 -