| SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ... Cell stem cell 29 (2), 217-231. e8, 2022 | 185 | 2022 |
| Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias DP Kovács, W McCorkindale, AA Lee Nature communications 12 (1), 1695, 2021 | 73 | 2021 |
| COVID moonshot: open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine … H Achdout, A Aimon, E Bar-David, GM Morris BioRxiv, 2020 | 50 | 2020 |
| Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors COVID Moonshot Consortium, H Achdout, A Aimon, DS Alonzi, R Arbon, ... BioRxiv, 2020.10. 29.339317, 2020 | 39 | 2020 |
| Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model A Morris, W McCorkindale, N Drayman, JD Chodera, S Tay, N London, ... Chemical Communications 57 (48), 5909-5912, 2021 | 38* | 2021 |
| Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 37 | 2023 |
| The photoswitch dataset: A molecular machine learning benchmark for the advancement of synthetic chemistry AR Thawani, RR Griffiths, A Jamasb, A Bourached, P Jones, ... | 27* | 2020 |
| Data-driven discovery of molecular photoswitches with multioutput Gaussian processes RR Griffiths, JL Greenfield, AR Thawani, AR Jamasb, HB Moss, ... Chemical Science 13 (45), 13541-13551, 2022 | 20 | 2022 |
| Turning high-throughput structural biology into predictive inhibitor design KL Saar, W McCorkindale, D Fearon, M Boby, H Barr, A Ben-Shmuel, ... Proceedings of the National Academy of Sciences 120 (11), e2214168120, 2023 | 10 | 2023 |
| Investigating 3D Atomic Environments for Enhanced QSAR W McCorkindale, C Poelking, AA Lee arXiv preprint arXiv:2010.12857, 2020 | 4 | 2020 |
| Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes W McCorkindale, I Ahel, H Barr, GJ Correy, JS Fraser, N London, ... bioRxiv, 2022.11. 21.517375, 2022 | 2 | 2022 |
| Deconvoluting low yield from weak potency in direct-to-biology workflows with machine learning W McCorkindale, M Filep, N London, E King-Smith RSC Medicinal Chemistry 15 (3), 1015-1021, 2024 | | 2024 |
| Accelerating the Design-Make-Test cycle of Drug Discovery with Machine Learning W McCorkindale | | 2023 |
| Ab Initio Simulation of Carrier Dynamics in Electric Fields in Bulk Semiconductors W McCorkindale, JJ Zhou, M Bernardi APS March Meeting Abstracts 2019, L20. 002, 2019 | | 2019 |
| A Case for Domain Expert Dataset Curation in Machine-Learning Enabled Chemistry AR Thawani, RR Griffiths, AR Jamasb, HB Moss, A Bourached, P Jones, ... | | |
