Predicting In Vivo Compound Brain Penetration Using Multi-task Graph Neural Networks. - Seid Hamzic; Richard A. Lewis; Sandrine Desrayaud; Cihan Soylu; Mike Fortunato; Grégori Gerebtzoff; Raquel Rodríguez-Pérez (J. Chem. Inf. Model., 2022)

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. - Aaron D. Danilack; Callum J. Dickson; Cihan Soylu; Mike Fortunato; Stephane Rodde; Hagen Münkler; Viktor Hornak; José S. Duca (J. Comput. Aided Mol. Des., 2024)