LigVoxel: inpainting binding pockets using 3D-convolutional neural networks. - Miha Skalic; Alejandro Varela-Rial; José Jiménez; Gerard Martínez-Rosell; Gianni De Fabritiis (Bioinform., 2019)

SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. - Alejandro Varela-Rial; Maciej Majewski; Alberto Cuzzolin; Gerard Martínez-Rosell; Gianni De Fabritiis (J. Chem. Inf. Model., 2020)

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. - Raimondas Galvelis; Alejandro Varela-Rial; Stefan Doerr; Roberto Fino; Peter K. Eastman; Thomas E. Markland; John D. Chodera; Gianni De Fabritiis (CoRR, 2022)

PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. - Alejandro Varela-Rial; Iain Maryanow; Maciej Majewski; Stefan Doerr; Nikolai Schapin; José Jiménez-Luna; Gianni De Fabritiis (J. Chem. Inf. Model., 2022)

Machine Learning Small Molecule Properties in Drug Discovery. - Nikolai Schapin; Maciej Majewski; Alejandro Varela-Rial; Carlos Arroniz; Gianni De Fabritiis (CoRR, 2023)

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. - Raimondas Galvelis; Alejandro Varela-Rial; Stefan Doerr; Roberto Fino; Peter K. Eastman; Thomas E. Markland; John D. Chodera; Gianni De Fabritiis (J. Chem. Inf. Model., 2023)