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Discrete Mathematics for Combinatorial Chemistry
, 1998
"... The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry. ..."
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The aim is a description of discrete mathematics used in a project devoted to the implementation of a software package for the simulation of combinatorial chemistry.
On LunnSenior’s Mathematical Model of Isomerism in Organic Chemistry. Part I
, 1999
"... In this introduction we summarize both the LunnSenior’s mathematical model from [3], and the content of the present paper. 1.1. Let AR be a set of atoms and radicals we are interesting in. The structural (connectivity) formula of a given chemical molecule is usually drawn as an ARlabelled ..."
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In this introduction we summarize both the LunnSenior’s mathematical model from [3], and the content of the present paper. 1.1. Let AR be a set of atoms and radicals we are interesting in. The structural (connectivity) formula of a given chemical molecule is usually drawn as an ARlabelled
History and Progress of the Generation of Structural Formulae in Chemistry and its Applications
"... After a few remarks on the history of molecular modelling we describe certain mathematical aspects of the generation of molecular structural formulae. The focus is on the automatic generation of structural formulae for the purpose of molecular structure elucidation and the examination of molecular l ..."
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After a few remarks on the history of molecular modelling we describe certain mathematical aspects of the generation of molecular structural formulae. The focus is on the automatic generation of structural formulae for the purpose of molecular structure elucidation and the examination of molecular libraries. The aim is to give a review and to point to relevant literature. We demonstrate an application in the area of quantitative structureproperty/activity relationships. Then, we give a glance on ongoing research in the generation of 3Dstructures (stereoisomers and conformers), and finally we mention two problems that should be solved in the near future, the possible use of hypergraphs, and the generation of patent libraries.
Mathematics for Combinatorial Chemistry
"... Some of the mathematical methods will be described which are implemented in the software package MOLCOMB 1 that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do screening according to geometric substructures. 1 Combinatorial Chemistry To begin with, we c ..."
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Some of the mathematical methods will be described which are implemented in the software package MOLCOMB 1 that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do screening according to geometric substructures. 1 Combinatorial Chemistry To begin with, we consider the examples described in the prominent papers [1] and [2] on combinatorial chemistry. The authors introduce particular combinatorial libraries obtained by starting from the central molecules Cl Cl Cl Cl O O O O O Cl Cl Cl Cl O O O O Cl Cl O Cl O O i.e. they start from cubane, xanthene, benzene triacid chlorine as central molecules to which they attach amino acids according to the reaction scheme that describes the reaction between the active sites 1 MOLCOMB is the outcome of a research project supported by the federal ministery for technology, under contract 03 KE7BA 14 C 3 2 1 Cl O of the central molecule and the active parts of the aminoacids in question: C O 1 2 3 4 5 C...