Rachael E. Skyner

The Oxford Science Park
Oxford, ENG, United Kingdom

Last Updated: 09/26/2026

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Found 14 publications

Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals.

Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals.

Journal: Journal of chemical information and modeling

Published: April 03, 2025

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology.

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology.

Journal: Journal of cheminformatics

Published: August 06, 2024

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

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

Journal: Science (New York, N.Y.)

Published: November 09, 2023

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures.

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures.

Journal: Journal of cheminformatics

Published: September 07, 2023

Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.

Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.

Journal: Nucleic acids research

Published: September 26, 2022

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

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

Journal: Journal of medicinal chemistry

Published: August 12, 2022

Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies.

Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies.

Journal: Frontiers in molecular biosciences

Published: January 24, 2022

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

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

Journal: Journal of cheminformatics

Published: December 14, 2021

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source.

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source.

Journal: Journal of visualized experiments : JoVE

Published: June 14, 2021

Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.

Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.

Journal: Nature communications

Published: March 14, 2021

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.

Journal: bioRxiv : the preprint server for biology

Published: December 03, 2020

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

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

Journal: Science advances

Published: November 25, 2020

Showing 1-12 of 14

Last Updated: 09/26/2026