Fabienne Dioury

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We investigate a prospective path to processing “big data” in the field of computer-aided drug design, motivated by the expected increase of the size of available databases. We argue that graph machines, which exempt the designer of a predictive model from handcrafting, selecting and computing ad hoc molecular descriptors, may open a way(More)
A constrained derivative of Gd-PCTA12, Gd-cyclo-PCTA12, in which one ethylene bridge connecting two nitrogen atoms of the triamine block is replaced by a cyclohexylene bridge, was synthesized and the impact of rigidification was studied by comparing the physicochemical and relaxometric properties of both gadolinium MRI contrast agents, Gd-PCTA12 and(More)
Gadolinium(III) complexes constitute the largest class of compounds used as contrast agents for Magnetic Resonance Imaging (MRI). A quantitative structure-property relationship (QSPR) machine-learning based method is applied to predict the thermodynamic stability constants of these complexes (log KGdL), a property commonly associated with the toxicity of(More)
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