Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
MOLGEN 4.1 and its Application in Combinatorial Chemistry
Joachim Braun, Ralf Gugisch, Adalbert Kerber, Reinhard Laue,
Markus Meringer, and Christoph Rücker
Department of Lehrstuhl Mathematik II, Universität
Bayreuth,D-95440 Bayreuth, Germany
Combinatorial chemistry experiments can clearly be optimized through the use of mathematical simulations. Therefore we provided the new version of MOLGEN with several tools for the application in combinatorial chemistry.
A new kind of structure generator has been developed, that allows to construct virtual combinatorial libraries. The input of this structure generator called MOLGEN-COMB is a mathematical description of reactions and reactants. Using a canonical form our software is able to compare combinatorial libraries, in particular for testing whether a given real library is a subset of a constructed virtual library.
In order to predict physical, chemical or biological properties for the virtual libraries, we implemented various molecular descriptors that serve as input for regression analysis. At the moment there are 252 arithmetical, topological and geometrical descriptors included in our software.
Regression analysis correlates molecular descriptors with measured properties of the real library. Regression methods are provided by the statistics package "R" which is accessed directly from MOLGEN's graphical user interface. So far multilinear regression and regression trees are available in order to suggest promising candidate structures for the target property.
Financial support by the BMBF and the DFG is