||October 28, 2010
||Prof. Alexandre Varnek, Laboratory of Chemoinformatics, UMR 7177 CNRS, University of Strasbourg, France
||Condensed Graphs of Reaction: an efficient way of reactions mining
In chemoinformatics, most of approaches developed for individual molecules (similarity search,
QSAR/QSPR) can't be directly applied to chemical reactions. This difficulty could be
overcome by condensing a reaction, initially described by ensemble of molecular graphs of
reactants and products, into one only 2D molecular graph – "Condensed Graph of Reaction"
(CGR) . Thus, a chemical reactions database can be transformed into a set of "pseudo-compounds" to which most of chemoinformatics methods developed for individual molecules could be applied.
Here, we briefly discuss an application of the CGR approach to the following tasks:
(i) reactions classification (including metabolic reactions), (ii) reaction similarity search,
(iii) Quantitative Structure-Reactivity Relationships, and (iv) metabolites prediction.
1. A. Varnek, A. Tropsha, Chemoinformatics: Approaches to Virtual Screening. . Royal
Society of Chemistry: 2009.
2. A. Varnek In: "Chemoinformatics and Computational Chemical Biology", J. Bajorath, Ed.,