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William McCorkindale
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Year
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
1702022
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
652021
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
532020
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
36*2021
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
362020
The photoswitch dataset: a molecular machine learning benchmark for the advancement of synthetic chemistry
AR Thawani, RR Griffiths, A Jamasb, A Bourached, P Jones, ...
25*2020
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
222023
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
182022
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
82023
Investigating 3D atomic environments for enhanced QSAR
W McCorkindale, C Poelking, AA Lee
arXiv preprint arXiv:2010.12857, 2020
42020
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
12022
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, 2024
2024
Accelerating the Design-Make-Test cycle of Drug Discovery with Machine Learning
W McCorkindale
2023
Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes (preprint)
W McCorkindale, I Ahel, H Barr, G Correy, J Fraser, N London, M Schuller, ...
2022
Evidence for adaptive evolution in the receptor-binding domain of seasonal coronaviruses (preprint)
K Kistler, T Bedford, A Undale, K Arora, NM Arora, BPD Purkayastha, ...
2020
A cell-free antibody engineering platform rapidly generates SARS-CoV-2 neutralizing antibodies (preprint)
X Chen, M Gentili, N Hacohen, A Regev, H Barr, A Ben-Shmuel, J Bennett, ...
2020
PRAK-03202: A triple antigen VLP vaccine candidate against SARS CoV-2 (preprint)
S Mazumder, R Rastogi, A Undale, K Arora, NM Arora, BPD Purkayastha, ...
2020
Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitor Therapeutics (preprint)
H Achdout, A Aimon, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, ...
2020
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, ...
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Articles 1–20