List of 552 Mycotoxins and associated Smiles and JOELib descriptors
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Mycotoxin list containing 552 compounds was created from a literature search. From the compound names, simplified molecular-input line-entry system (Smiles) data were automatically retrieved using the Python module PubChemPy (https://pypi.org/project/PubChemPy/https://pubchempy.readthedocs.io/en/latest/).The Smiles list obtained was used to identify physicochemical indicators for each mycotoxin by the JOELib tools included in the ChemMine platform. These descriptors focus on molecule composition (number of : atoms, halogen atoms, B atoms, Br atoms, Cl atoms, I atoms, F atoms, N atoms, O atoms, P atoms, S atoms, acidic groups, aliphatic OH groups, basic groups, bonds, heavy bonds, heterocycles, hydrophobic groups, NO<sub>2</sub> groups, SO groups, OSO groups, SO<sub>2</sub> groups), molecular structure (molecular weight, geometrical diameter, geometrical radius, geometrical shape coefficient, the calculated Kier Shape for paths with length one, the calculated Kier Shape for paths with length two, the calculated Zagreb Group Index 1, the Zagreb Group Index 2, the fraction of rotatable bonds) and interaction properties (the calculate Polar Surface Area, Octanol/Water partition coefficient (logP), molar refractivity, the number of Hydrogen Bond Acceptors 1, Hydrogen Bond Acceptors 2 , Hydrogen Bond Donors 1 , Hydrogen Bond Donors 2 ). This research was supported by the European Union : Interreg Agritox project EAPA-998-2018.
