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Publications

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.

Boby ML. et al, (2023), Science, 382

Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search.

Wills S. et al, (2023), J Chem Inf Model

Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors.

Schuller M. et al, (2023), Pathogens, 12

CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation

Sanchez-Garcia R. et al, (2023), Digital Discovery

The use of a graph database is a complementary approach to a classical similarity search for identifying commercially available fragment merges

Wills S. et al, (2022)

Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries

Carbery A. et al, (2022), Journal of Medicinal Chemistry

Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2.

Gahbauer S. et al, (2022), bioRxiv

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.

Grosjean H. et al, (2022), J Comput Aided Mol Des

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease.

Bray S. et al, (2022), J Cheminform, 14

Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors

Osipov EM. et al, (2022), RSC Chemical Biology

Turning high-throughput structural biology into predictive inhibitor design

Saar K. et al, (2021)

There is no market for new antibiotics: this allows an open approach to research and development

Klug D. et al, (2021)

Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.

Mackinnon SR. et al, (2021), ACS Chem Biol, 16, 586 - 595

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.

Schuller M. et al, (2021), Sci Adv, 7

Structure, Mechanism and Crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase

Newman JA. et al, (2021)

The low-cost Shifter microscope stage transforms the speed and robustness of protein crystal harvesting.

Wright ND. et al, (2021), Acta Crystallogr D Struct Biol, 77, 62 - 74

Deliberately Losing Control of C-H Activation Processes in the Design of Small-Molecule-Fragment Arrays Targeting Peroxisomal Metabolism.

Khan Tareque R. et al, (2020), ChemMedChem, 15, 2513 - 2520

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

Baker LM. et al, (2020), Communications Chemistry, 3

Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Boby ML. et al, (2020)

Dataset Augmentation Allows Deep Learning-Based Virtual Screening To Better Generalize To Unseen Target Classes, And Highlight Important Binding Interactions.

Scantlebury J. et al, (2020), J Chem Inf Model

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