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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. ..."
Abstract

Cited by 2 (1 self)
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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.
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 ..."
Abstract
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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...