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 | 85 | 2022 |
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 | 68 | 2016 |
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 | 39 | 2021 |
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 | 32 | 2022 |
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 | 20 | 2024 |
Conditional neural processes for molecules M Garcia-Ortegon, A Bender, S Bacallado arXiv preprint arXiv:2210.09211, 2022 | 5 | 2022 |
Heteroscedastic Bayesian optimisation in scientific discovery RR Griffiths, AA Aldrick, GO Miguel, AA Lee NeurIPS Workshop on Machine Learning and the Physical Sciences, 2019 | 3 | 2019 |
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 | 2 | 2024 |
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 | 1 | 2020 |
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 | | |