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Development of Freely Available Predictive Models Based on Simple Chemical Descriptors (CHEMPREDICT)
Date du début: 1 nov. 2007, Date de fin: 31 oct. 2009 PROJET  TERMINÉ 

A system of optimal descriptors for modelling by means of quantitative structure property/activity relationships (QSPR/QSAR) biochemical endpoints will be developed. As representation of molecular structure, hydrogen filled graph (HFG), graph of atomic orbitals (GAO), simplified molecular input line entry system (SMILES), and International Chemical Identifier (InChI) will be examined. The GAO is an attempt to take into account atom structure in the QSPR/QSAR analyses. The GAO is an original innovation of the project. Endocrinal activity, carcinogenic potential, toxic endpoints will be examined as objects of the QSAR analyses with optimal descriptors based on four abovementioned representations of molecular structure. Special software for prediction of these biochemical and biomedicine endpoints will be developed. This software together with detailed instructions will be available for free download at special web site. The developed tools will be very useful for the prediction of properties of chemicals, as requested by the REACH legislative initiative on industrial chemicals.

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