José Jiménez-Luna
José Jiménez-Luna
Postdoctoral fellow, ETH Zurich
Bekræftet mail på rethink.ethz.ch - Startside
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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
3302018
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
2042017
Drug discovery with explainable artificial intelligence
J Jiménez-Luna, F Grisoni, G Schneider
Nature Machine Intelligence 2 (10), 573-584, 2020
802020
Shape-based generative modeling for de novo drug design
M Skalic, J Jiménez, D Sabbadin, G De Fabritiis
Journal of chemical information and modeling 59 (3), 1205-1214, 2019
772019
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
312019
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
302019
pyGPGO: Bayesian Optimization for Python
J Jiménez, J Ginebra
Journal of Open Source Software 2 (19), 431, 2017
272017
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
242019
Artificial intelligence in drug discovery: Recent advances and future perspectives
J Jiménez-Luna, F Grisoni, N Weskamp, G Schneider
Expert Opinion on Drug Discovery, 1-11, 2021
132021
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
132018
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment
J Jimenez-Luna, M Skalic, N Weskamp, G Schneider
Journal of chemical information and modeling 61 (3), 1083-1094, 2021
52021
A deep-learning approach toward rational molecular docking protocol selection
J Jiménez-Luna, A Cuzzolin, G Bolcato, M Sturlese, S Moro
Molecules 25 (11), 2487, 2020
52020
QMugs: Quantum Mechanical Properties of Drug-like Molecules
C Isert, K Atz, J Jiménez-Luna, G Schneider
arXiv preprint arXiv:2107.00367, 2021
32021
Benchmarking molecular feature attribution methods with activity cliffs
JJ Luna, M Skalic, N Weskamp
2021
Open-source Δ-quantum machine learning for medicinal chemistry
K Atz, C Isert, MNA Böcker, J Jiménez-Luna, G Schneider
2021
Predicting Protein-ligand Binding Affinities
J Jiménez-Luna, G De Fabritiis
Artificial Intelligence in Drug Discovery 75, 121, 2020
2020
Machine learning in structural biology and chemoinformatics: Driving drug discovery one epoch at a time
J Jiménez Luna
Universitat Pompeu Fabra, 2019
2019
Bayesian Optimization in Machine Learning
J Jiménez Luna
Universitat Politècnica de Catalunya, 2017
2017
Métodos Monte Carlo basados en cadenas de Markov
J Jiménez Luna
2015
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Artikler 1–19