GPCRmd uncovers the dynamics of the 3D-GPCRome I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ... Nature Methods 17 (8), 777-787, 2020 | 112 | 2020 |
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 |
Structure based virtual screening: Fast and slow A Varela‐Rial, M Majewski, G De Fabritiis Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (2), e1544, 2022 | 34 | 2022 |
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics R Galvelis, A Varela-Rial, S Doerr, R Fino, P Eastman, TE Markland, ... Journal of chemical information and modeling 63 (18), 5701-5708, 2023 | 17 | 2023 |
Membrane cholesterol effect on the 5‐HT2A receptor: Insights into the lipid‐induced modulation of an antipsychotic drug target JM Ramírez‐Anguita, I Rodríguez‐Espigares, R Guixà‐González, ... Biotechnology and applied biochemistry 65 (1), 29-37, 2018 | 15 | 2018 |
PlayMolecule glimpse: Understanding protein–ligand property predictions with interpretable neural networks A Varela-Rial, I Maryanow, M Majewski, S Doerr, N Schapin, ... Journal of chemical information and modeling 62 (2), 225-231, 2022 | 12 | 2022 |
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 |
Machine Learning Small Molecule Properties in Drug Discovery N Schapin, M Majewski, A Varela-Rial, C Arroniz, G De Fabritiis Artificial Intelligence Chemistry, 100020, 2023 | 4 | 2023 |
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics R Galvelis, A Varela-Rial, S Doerr, R Fino, P Eastman, TE Markland, ... arXiv preprint arXiv:2201.08110, 2022 | 4 | 2022 |
PURA Syndrome-causing mutations impair PUR-domain integrity and affect P-body association M Proske, R Janowski, S Bacher, HS Kang, T Monecke, T Koehler, ... Elife 13, RP93561, 2024 | | 2024 |
In silico modeling of protein-ligand binding A Varela Rial | | 2022 |
LigVoxel: Inpainting binding pockets using 3D-convolutional neural networks A Varela Rial, G De Fabritiis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
SkeleDock: New scaffold docking based algorithm A Varela Rial, G De Fabritiis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Supplementary Information SkeleDock: A Web Application for Scaffold Docking in PlayMolecule A Varela-Rial, M Majewski, A Cuzzolin, G Martınez-Rosell, G De Fabritiis | | |