DeepSite: protein-binding site predictor using 3D-convolutional neural networks. - José Jiménez; Stefan Doerr; Gerard Martínez-Rosell; Alexander S. Rose; Gianni De Fabritiis (Bioinform., 2017)

PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations. - Gerard Martínez-Rosell; Toni Giorgino; Gianni De Fabritiis (J. Chem. Inf. Model., 2017)

KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks. - José Jiménez; Miha Skalic; Gerard Martínez-Rosell; Gianni De Fabritiis (J. Chem. Inf. Model., 2018)

Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. - Gerard Martínez-Rosell; Matt J. Harvey; Gianni De Fabritiis (J. Chem. Inf. Model., 2018)

PlayMolecule BindScope: large scale CNN-based virtual screening on the web. - Miha Skalic; Gerard Martínez-Rosell; José Jiménez; Gianni De Fabritiis (Bioinform., 2019)

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

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. - José Jiménez; Davide Sabbadin; Alberto Cuzzolin; Gerard Martínez-Rosell; Jacob Gora; John Manchester; José S. Duca; Gianni De Fabritiis (J. Chem. Inf. Model., 2019)

PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations. - Gerard Martínez-Rosell; Silvia Lovera; Zara A. Sands; Gianni De Fabritiis (J. Chem. Inf. Model., 2020)

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)