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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

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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.
Mathematical Simulations in Combinatorial Chemistry
, 1996
"... A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a ..."
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A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a desired biological activity. In this paper we discuss ways and limits of a mathematical simulation of this procedure. At first, two methods for selecting the buildingblocks from a given structure pool are presented with the objective to obtain only dissilimar library entries. Next an algorithm is described for the exhaustive and redundancyfree generation of a combinatorial library, illustrated by a singlestep and a multicomponent reaction. Finally equations for the enumeration of the library sizes are derived and the limits of the virtual combinatorial chemistry, i.e. purely in computer and without experiment, are discussed. 1