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José Jiménez-Luna
José Jiménez-Luna
Other namesJose Jimenez
Microsoft Research
Verified email at microsoft.com - Homepage
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
7602018
Drug discovery with explainable artificial intelligence
J Jiménez-Luna, F Grisoni, G Schneider
Nature Machine Intelligence 2 (10), 573-584, 2020
5862020
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
5102017
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
2102019
Artificial intelligence in drug discovery: recent advances and future perspectives
J Jiménez-Luna, F Grisoni, N Weskamp, G Schneider
Expert opinion on drug discovery 16 (9), 949-959, 2021
1812021
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
672021
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
662019
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
612019
QMugs, quantum mechanical properties of drug-like molecules
C Isert, K Atz, J Jiménez-Luna, G Schneider
Scientific Data 9 (1), 273, 2022
602022
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
552019
pyGPGO: Bayesian Optimization for Python
J Jiménez, J Ginebra
Journal of Open Source Software 2 (19), 431, 2017
452017
Δ-Quantum machine-learning for medicinal chemistry
K Atz, C Isert, MNA Böcker, J Jiménez-Luna, G Schneider
Physical Chemistry Chemical Physics 24 (18), 10775-10783, 2022
322022
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
282018
Benchmarking molecular feature attribution methods with activity cliffs
J Jiménez-Luna, M Skalic, N Weskamp
Journal of Chemical Information and Modeling 62 (2), 274-283, 2022
222022
Structure‐Based Drug Discovery with Deep Learning
R Özçelik, D van Tilborg, J Jiménez‐Luna, F Grisoni
ChemBioChem 24 (13), e202200776, 2023
202023
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
192020
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
122022
Fast protein backbone generation with SE (3) flow matching
J Yim, A Campbell, AYK Foong, M Gastegger, J Jiménez-Luna, S Lewis, ...
arXiv preprint arXiv:2310.05297, 2023
82023
Extracting medicinal chemistry intuition via preference machine learning
OH Choung, R Vianello, M Segler, N Stiefl, J Jiménez-Luna
Nature Communications 14 (1), 6651, 2023
7*2023
Explaining compound activity predictions with a substructure-aware loss for graph neural networks
K Amara, R Rodríguez-Pérez, J Jiménez-Luna
Journal of cheminformatics 15 (1), 67, 2023
32023
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