In-silico design in homogeneous catalysis
Virtual combinatory methods and library optimisation techniques are not any more an exclusivity of the drug design and the pharmaceutical research. Modern discovering of new catalysts involves rational design of ligands, construction of combinatorial models and high-throughput experimentation.
Today, the in-silico extraction and treatment of chemical knowledge inherent to the molecular systems, allows a beter understanding of the catalytic systems and in consequence easy the identification of performing catalysts and optimal reaction conditions.
To achieve this goal, some approaches includes the use of statistical models together with 1D, 2D, 3D molecular descriptors, library design and QSAR/QSPR techniques.
The MolDia Software
The former work issue of my PhD, deals with the design and implementation of a virtual screening tool called MolDiA (Molecular Diversity Analysis) which assists drug design and research of novel molecules within an XML framework. The structure-based approach uses customizable weights on molecular descriptors to compute similarity and diversity measures of given datasets. Applications of this approach include the development of QSAR models, fast identification of potential lead compounds and optimal library design.
Different options to customize the analysis are available to the user: modification of default structural and properties weights, multiple Similarity and Diversity analysis, choice of the Similarity index (Tanimoto, Simpson, Cosinus...), etc.
Once the similarity/diversity computation has ended, hyperlinks pointing to the XML files are generated. Results files can be opened using Internet Explorer or other tools supporting XML formats (e.g. Excel, openOffice, etc). In this way, post-treatement of the results tables (ranking, plotting, statistics, etc) is possible. The appereance of the data (table format, font, colors) can be controled thought the use of a XSL style sheet. Visualisation of molecules either in 2D or 3D, is assured by MDL Chime plug in.