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6 results in Authors: Charlotte Deane

Theoretical and Computational Chemistry

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

755

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1

Citations

Theoretical and Computational Chemistry

CoPriNet: Graph Neural Networks provide accurate and rapid compound price prediction for molecule prioritisation.

Ruben Sanchez-Garcia, Dávid Havasi, Gergely Takács, Matthew C. Robinson, Alpha Lee, Frank von Delft, Charlotte M. Deane

Version 6 posted 31 October 2022

1,158

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Theoretical and Computational Chemistry

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 27 January 2021

729

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Implementation of an Open Chemistry Knowledge Base with a Semantic Wiki

Charlotte Neidiger, Tarek Saier, Kai Kühn, Victor Larignon, Michael Färber, Claudia Bizzarri, Helena Šimek Tosino, Laura Holzhauer, Michael Erdmann, An Nguyen, Dean Harvey, Pierre Tremouilhac, Claudia Kramer, Daniel Hansch, Nicole Jung, Stefan Bräse

Version 1 posted 31 May 2024

89

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Biological and Medicinal Chemistry

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

Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

Version 1 posted 26 February 2024

780

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Theoretical and Computational Chemistry

How to make machine learning scoring functions competitive with FEP

Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin

Version 1 posted 24 June 2024

534

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