Publications by authors named "Alpha A Lee"

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Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction.
Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Christopher A Hunter, Costas Bekas, Alpha A Lee

September 2019

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Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.
Xiaomin Ni, R Blake Richardson, Andre Schutzer Godoy, Matteo P Ferla, Caroline Kikawa, Alpha A Lee

Nat Commun· October 2025

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Structure-Activity Relationship Studies Towards Analogues of Pleconaril as Novel Enterovirus-D68 Capsid-Targeting Antivirals.
David L Cousins, Ed J Griffen, Jessica Stacey, Alpha A Lee, Yuliia Filimonova

bioRxiv· August 2025

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Predictive design of crystallographic chiral separation.
Rokas Elijošius, Emma King-Smith, Felix A Faber, Louise Bernier, Simon Berritt, Alpha A Lee

Nat Commun· August 2025

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Discovery of orally bioavailable Zika and West Nile Virus antiviral compounds targeting the NS2B-NS3 protease.
Nathaniel T Kenton, Haim Barr, Artem Cherepakha, Lotte Coelmont, Caroline Collard, Alpha A Lee

bioRxiv· June 2025

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Understanding the Mechanism of Electrochemical CO Capture by Supercapacitive Swing Adsorption.
Grace Mapstone, Tim M Kamsma, Zhen Xu, Penelope K Jones, Alpha A Lee, James Lee

ACS Nano· February 2025

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Meeting report of the 37th International Conference on Antiviral Research in Gold Coast, Australia, May 20-24, 2024, organized by the International Society for Antiviral Research.
Stephen R Welch, John P Bilello, Kara Carter, Leen Delang, Larissa Dirr, Alpha A Lee

Antiviral Res· December 2024

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Discovery of SARS-CoV-2 papain-like protease (PL) inhibitors with efficacy in a murine infection model.
Michelle R Garnsey, Matthew C Robinson, Luong T Nguyen, Rhonda Cardin, Joseph Tillotson, Alpha A Lee

Sci Adv· August 2024

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Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response.
Alpha A Lee, Isabelle Amick, Jasmin C Aschenbrenner, Haim M Barr, Jared Benjamin

bioRxiv· August 2024

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Protein Condensate Atlas from predictive models of heteromolecular condensate composition.
Kadi L Saar, Rob M Scrutton, Kotryna Bloznelyte, Alexey S Morgunov, Lydia L Good, Alpha A Lee

Nat Commun· July 2024

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Probing the chemical 'reactome' with high-throughput experimentation data.
Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn L Klug-McLeod, Alpha A Lee

Nat Chem· April 2024

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Deconvoluting low yield from weak potency in direct-to-biology workflows with machine learning.
William McCorkindale, Mihajlo Filep, Nir London, Alpha A Lee, Emma King-Smith

RSC Med Chem· March 2024

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Predictive Minisci late stage functionalization with transfer learning.
Emma King-Smith, Felix A Faber, Usa Reilly, Anton V Sinitskiy, Qingyi Yang, Alpha A Lee

Nat Commun· January 2024

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Melissa L Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbé Koekemoer, Alpha A Lee

Science· November 2023

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Accelerating antiviral drug discovery: lessons from COVID-19.
Annette von Delft, Matthew D Hall, Ann D Kwong, Lisa A Purcell, Kumar Singh Saikatendu, Alpha A Lee

Nat Rev Drug Discov· July 2023

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Turning high-throughput structural biology into predictive inhibitor design.
Kadi L Saar, William McCorkindale, Daren Fearon, Melissa Boby, Haim Barr, Alpha A Lee

Proc Natl Acad Sci U S A· March 2023

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Data-driven discovery of molecular photoswitches with multioutput Gaussian processes.
Ryan-Rhys Griffiths, Jake L Greenfield, Aditya R Thawani, Arian R Jamasb, Henry B Moss, Alpha A Lee

Chem Sci· November 2022

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Impedance-based forecasting of lithium-ion battery performance amid uneven usage.
Penelope K Jones, Ulrich Stimming, Alpha A Lee

Nat Commun· August 2022

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Rapid discovery of stable materials by coordinate-free coarse graining.
Rhys E A Goodall, Abhijith S Parackal, Felix A Faber, Rickard Armiento, Alpha A Lee

Sci Adv· July 2022

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Expanding the Repertoire of Low-Molecular-Weight Pentafluorosulfanyl-Substituted Scaffolds.
Arathy Jose, Daniel Guest, Remi LeGay, Graham J Tizzard, Simon J Coles, Alpha A Lee

ChemMedChem· April 2022

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Suzanne Ackloo, Rima Al-Awar, Rommie E Amaro, Cheryl H Arrowsmith, Hatylas Azevedo, Alpha A Lee

Nat Rev Chem· April 2022

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Data-driven approximations to the bridge function yield improved closures for the Ornstein-Zernike equation.
Rhys E A Goodall, Alpha A Lee

Soft Matter· June 2021

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Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed design model.
Aaron Morris, William McCorkindale, The Covid Moonshot Consortium, Nir Drayman, John D Chodera, Alpha A Lee

Chem Commun (Camb)· June 2021

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Learning the molecular grammar of protein condensates from sequence determinants and embeddings.
Kadi L Saar, Alexey S Morgunov, Runzhang Qi, William E Arter, Georg Krainer, Alpha A Lee

Proc Natl Acad Sci U S A· April 2021

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Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes.
Penelope Jones, Fabian Coupette, Andreas Härtel, Alpha A Lee

J Chem Phys· April 2021

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Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias.
Dávid Péter Kovács, William McCorkindale, Alpha A Lee

Nat Commun· March 2021

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