title: QSPR prediction of the stability constants of gadolinium(III) complexes for magnetic resonance imaging.
abstract: 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 such organometallic pharmaceuticals. In this approach, the log KGdL value of each complex is predicted by a graph machine, a combination of parametrized functions that encodes the 2D structure of the ligand. The efficiency of the predictive model is estimated on an independent test set; in addition, the method is shown to be effective (i) for estimating the stability constants of uncharacterized, newly synthesized polyamino-polycarboxylic compounds and (ii) for providing independent log KGdL estimations for complexants for which conflicting or questionable experimental data were reported. The exhaustive database of log KGdL values for 158 complexants, reported for potential application as contrast agents for MRI and used in the present study, is available in the Supporting Information (122 primary literature sources).
authors.affiliation: Laboratoire de Chimie moléculaire, génie des procédés chimiques et énergétiques (CMGPCE), Conservatoire national des arts et métiers (Cnam) , 2 rue Conté, 75003 Paris, France.
authors.forename: Fabienne
authors.initials: F
authors.lastname: Dioury
authors.forename: Arthur
authors.initials: A
authors.lastname: Duprat
authors.forename: Gérard
authors.initials: G
authors.lastname: Dreyfus
authors.forename: Clotilde
authors.initials: C
authors.lastname: Ferroud
authors.forename: Janine
authors.initials: J
authors.lastname: Cossy
mesh_terms: D000818:Animals; D001185:Artificial Intelligence; D002264:Carboxylic Acids / Q000737:chemistry; D002614:Chelating Agents / Q000138:chemical synthesis*; D003287:Contrast Media / Q000138:chemical synthesis*; D056831:Coordination Complexes / Q000138:chemical synthesis*; D062126:Databases, Chemical; D005682:Gadolinium / Q000737:chemistry*; D006801:Humans; D007700:Kinetics; D008024:Ligands; D008279:Magnetic Resonance Imaging / Q000379:methods; D011073:Polyamines / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D002264:Carboxylic Acids; D002614:Chelating Agents; D003287:Contrast Media; D056831:Coordination Complexes; D008024:Ligands; D011073:Polyamines; D005682:Gadolinium