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 is a mathematical description 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 708 arithmetical, topological and geometrical descriptors included in our software.
Here you find a list of the descriptors inclusive description and source: as html (2,02MB) and as pdf (387KB).
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, regression trees, neural networks and support vector machines are available in order to suggest promising candidate structures for the target property.A small tour for understanding MOLGEN-QSPR: tour.
|© OLGEN||by Joachim Braun, Markus Meringer and Christoph Rücker|