Gerard Martínez-Rosell
Gerard Martínez-Rosell
Verified email at upf.edu
Title
Cited by
Cited by
Year
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
1412018
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
852017
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
192017
Simulations meet machine learning in structural biology
A Pérez, G Martínez-Rosell, G De Fabritiis
Current opinion in structural biology 49, 139-144, 2018
182018
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
162019
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), 1-15, 2017
162017
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
162017
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
142017
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
112019
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
82018
DeltaDelta neural networks for lead optimization of small molecule potency
J Jiménez-Luna, L Pérez-Benito, G Martínez-Rosell, S Sciabola, R Torella, ...
Chemical Science 10 (47), 10911-10918, 2019
52019
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
42018
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, 2020
2020
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
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
J Jiménez, L Pérez-Benito, G Martínez-Rosell, S Sciabola, R Torella, ...
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Articles 1–17