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Miguel García-Ortegón
Miguel García-Ortegón
Verified email at cam.ac.uk
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Cited by
Year
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, ...
Journal of chemical information and modeling 62 (15), 3486-3502, 2022
852022
Characterization of Atg38 and NRBF2, a fifth subunit of the autophagic Vps34/PIK3C3 complex
Y Ohashi, N Soler, M García Ortegón, L Zhang, ML Kirsten, O Perisic, ...
Autophagy 12 (11), 2129-2144, 2016
682016
Achieving robustness to aleatoric uncertainty with heteroscedastic Bayesian optimisation
RR Griffiths, AA Aldrick, M Garcia-Ortegon, V Lalchand
Machine Learning: Science and Technology 3 (1), 015004, 2021
392021
Applications of artificial intelligence in drug design: opportunities and challenges
M Thomas, A Boardman, M Garcia-Ortegon, H Yang, C de Graaf, ...
Artificial Intelligence in Drug Design, 1-59, 2022
322022
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank
S Seal, O Spjuth, L Hosseini-Gerami, M García-Ortegón, S Singh, ...
Journal of Chemical Information and Modeling 64 (4), 1172-1186, 2024
202024
Conditional neural processes for molecules
M Garcia-Ortegon, A Bender, S Bacallado
arXiv preprint arXiv:2210.09211, 2022
52022
Heteroscedastic Bayesian optimisation in scientific discovery
RR Griffiths, AA Aldrick, GO Miguel, AA Lee
NeurIPS Workshop on Machine Learning and the Physical Sciences, 2019
32019
Calibrated prediction of scarce adverse drug reaction labels with conditional neural processes
M Garcia-Ortegon, S Seal, S Singh, A Bender, S Bacallado
bioRxiv, 2024.06. 07.598036, 2024
22024
Combining variational autoencoder representations with structural descriptors improves prediction of docking scores
M Garcia-Ortegon, A Bender, CE Rasmussen, H Kajino, S Bacallado
corpus 6, 2, 2020
12020
Transfer learning in small-molecule drug discovery: From physics-based in-silico scores to realistic preclinical endpoints
M Garcia Ortegon
2025
Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization
M García-Ortegón, S Seal, C Rasmussen, A Bender, S Bacallado
Journal of Cheminformatics 16 (1), 115, 2024
2024
Antifragile and Robust Heteroscedastic Bayesian Optimisation
R Rhys-Griffiths, M Garcia-Ortegon, AA Aldrick
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Articles 1–12