Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

por Kovács, Dávid Péter, McCorkindale, William, Lee, Alpha A.
Publicado 2021

Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

por Morris, Aaron, McCorkindale, William, Consortium, The COVID Moonshot, Drayman, Nir, Chodera, John D., Tay, Savaş, London, Nir, Lee, Alpha A.
Publicado 2021

Turning high-throughput structural biology into predictive inhibitor design

por Saar, Kadi L., McCorkindale, William, Fearon, Daren, Boby, Melissa, Barr, Haim, Ben-Shmuel, Amir, London, Nir, von Delft, Frank, Chodera, John D., Lee, Alpha A.
Publicado 2023

Data-driven discovery of molecular photoswitches with multioutput Gaussian processes

por Griffiths, Ryan-Rhys, Greenfield, Jake L., Thawani, Aditya R., Jamasb, Arian R., Moss, Henry B., Bourached, Anthony, Jones, Penelope, McCorkindale, William, Aldrick, Alexander A., Fuchter, Matthew J., Lee, Alpha A.
Publicado 2022