| KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks J Jiménez, M Skalic, G Martinez-Rosell, G De Fabritiis Journal of chemical information and modeling 58 (2), 287-296, 2018 | 799 | 2018 |
| DeepSite: protein-binding site predictor using 3D-convolutional neural networks J Jiménez, S Doerr, G Martínez-Rosell, AS Rose, G De Fabritiis Bioinformatics 33 (19), 3036-3042, 2017 | 540 | 2017 |
| PlayMolecule ProteinPrepare: a web application for protein preparation for molecular dynamics simulations G Martínez-Rosell, T Giorgino, G De Fabritiis Journal of chemical information and modeling 57 (7), 1511-1516, 2017 | 228 | 2017 |
| LigVoxel: inpainting binding pockets using 3D-convolutional neural networks M Skalic, A Varela-Rial, J Jiménez, G Martínez-Rosell, G De Fabritiis Bioinformatics 35 (2), 243-250, 2019 | 66 | 2019 |
| DeltaDelta neural networks for lead optimization of small molecule potency J Jiménez-Luna, L Pérez-Benito, G Martinez-Rosell, S Sciabola, R Torella, ... Chemical science 10 (47), 10911-10918, 2019 | 61 | 2019 |
| PlayMolecule BindScope: large scale CNN-based virtual screening on the web M Skalic, G Martínez-Rosell, J Jiménez, G De Fabritiis Bioinformatics 35 (7), 1237-1238, 2019 | 56 | 2019 |
| Simulations meet machine learning in structural biology A Pérez, G Martínez-Rosell, G De Fabritiis Current opinion in structural biology 49, 139-144, 2018 | 54 | 2018 |
| Dynamic and kinetic elements of µ-opioid receptor functional selectivity A Kapoor, G Martinez-Rosell, D Provasi, G De Fabritiis, M Filizola Scientific reports 7 (1), 11255, 2017 | 43 | 2017 |
| Drug discovery and molecular dynamics: methods, applications and perspective beyond the second timescale G Martinez-Rosell, T Giorgino, MJ Harvey, G de Fabritiis Current topics in medicinal chemistry 17 (23), 2617-2625, 2017 | 40 | 2017 |
| PathwayMap: molecular pathway association with self-normalizing neural networks J Jimenez, D Sabbadin, A Cuzzolin, G Martinez-Rosell, J Gora, ... Journal of chemical information and modeling 59 (3), 1172-1181, 2018 | 30 | 2018 |
| High-throughput automated preparation and simulation of membrane proteins with HTMD S Doerr, T Giorgino, G Martínez-Rosell, JM Damas, G De Fabritiis Journal of Chemical Theory and Computation 13 (9), 4003-4011, 2017 | 26 | 2017 |
| Molecular-simulation-driven fragment screening for the discovery of new CXCL12 inhibitors G Martinez-Rosell, MJ Harvey, G De Fabritiis Journal of chemical information and modeling 58 (3), 683-691, 2018 | 24 | 2018 |
| PlayMolecule CrypticScout: predicting protein cryptic sites using mixed-solvent molecular simulations G Martinez-Rosell, S Lovera, ZA Sands, G De Fabritiis Journal of Chemical Information and Modeling 60 (4), 2314-2324, 2020 | 16 | 2020 |
| SkeleDock: a web application for scaffold docking in PlayMolecule A Varela-Rial, M Majewski, A Cuzzolin, G Martínez-Rosell, G De Fabritiis Journal of chemical information and modeling 60 (6), 2673-2677, 2020 | 9 | 2020 |
| josé jiménez J Jiménez, S Doerr, G Martínez-Rosell, AS Rose, G De Fabritiis Isabel “Psicomotricidad Teoría y programación”, Editorial Praxis. España, 2002 | 1 | 2002 |
| Applications of molecular dynamics in drug discovery and technology transfer via a web-based platform G Martínez Rosell Universitat Pompeu Fabra, 2017 | | 2017 |
| Optimizing Proteins and Ligands for Computerized Drug Discovery J Damas, A Cuzzolin, R Galvelis, S Doerr, G Martínez-Rosell, M Harvey, ... MDPI AG, 2017 | | 2017 |
| DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency Supplementary Information J Jiménez-Luna, L Pérez-Benito, G Martínez-Rosell, S Sciabola, R Torella, ... | | |
| Supplementary Information PlayMolecule BindScope: Large scale CNN-based virtual screening on the web M Skalic, G Martinez-Rosell, J Jiménez, G De Fabritiis | | |
| DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency Supplementary Information J Jiménez, L Pérez-Benito, G Martínez-Rosell, S Sciabola, R Torella, ... | | |
