HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery. - Alvaro Prat; Hisham Abdel-Aty; Gintautas Kamuntavicius; Tanya Paquet; Povilas Norvaisas; Piero Gasparotto; Roy Tal (CoRR, 2023)

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery. - Alvaro Prat; Hisham Abdel-Aty; Orestis Bastas; Gintautas Kamuntavicius; Tanya Paquet; Povilas Norvaisas; Piero Gasparotto; Roy Tal (J. Chem. Inf. Model., 2024)

Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1. - Gintautas Kamuntavicius; Alvaro Prat; Tanya Paquet; Orestis Bastas; Hisham Abdel-Aty; Qing Sun; Carsten B. Andersen; John Harman; Marc E. Siladi; Daniel R. Rines; Sarah J. L. Flatters; Roy Tal; et al. (J. Cheminformatics, 2024)

Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models. - Gintautas Kamuntavicius; Tanya Paquet; Orestis Bastas; Dainius Salkauskas; Alvaro Prat; Hisham Abdel-Aty; Aurimas Pabrinkis; Povilas Norvaisas; Roy Tal (J. Cheminformatics, 2025)