Publications by authors named "Ian Wall"

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Active Learning FEP: Impact on Performance of AL Protocol and Chemical Diversity.
Richard Lonsdale, Jack Glancy, Leen Kalash, David Marcus, Ian D Wall

J Chem Theory Comput· May 2025

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Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
David J Hirst, Paul Bamborough, Niam Al-Mahdi, Davina C Angell, Heather A Barnett, Ian D Wall

J Med Chem· June 2024

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Enhancing torsional sampling using fully adaptive simulated tempering.
Miroslav Suruzhon, Khaled Abdel-Maksoud, Michael S Bodnarchuk, Antonella Ciancetta, Ian D Wall

J Chem Phys· April 2024

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Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
Erin Bradley, Lucia Fusani, Chun-Wa Chung, Peter D Craggs, Emmanuel H Demont, Ian D Wall

J Med Chem· December 2023

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Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
Philip G Humphreys, Niall A Anderson, Paul Bamborough, Andrew Baxter, Chun-Wa Chung, Ian D Wall

J Med Chem· November 2022

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Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo.
Miroslav Suruzhon, Michael S Bodnarchuk, Antonella Ciancetta, Ian D Wall, Jonathan W Essex

J Chem Theory Comput· June 2022

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Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
Shunzhou Wan, Agastya P Bhati, David W Wright, Ian D Wall, Alan P Graves

J Chem Inf Model· May 2022

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Oral cancer induced TRPV1 sensitization is mediated by PAR signaling in primary afferent neurons innervating the cancer microenvironment.
Nicole N Scheff, Ian M Wall, Sam Nicholson, Hannah Williams, Elyssa Chen

Sci Rep· March 2022

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Identification of a Series of -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
Lee A Harrison, Stephen J Atkinson, Anna Bassil, Chun-Wa Chung, Paola Grandi, Ian D Wall

J Med Chem· August 2021

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Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
Francesco Rianjongdee, Stephen J Atkinson, Chun-Wa Chung, Paola Grandi, James R J Gray, Ian D Wall

J Med Chem· August 2021

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Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
Jonathan T Seal, Stephen J Atkinson, Paul Bamborough, Anna Bassil, Chun-Wa Chung, Ian D Wall

J Med Chem· August 2021

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Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
Simon C C Lucas, Stephen J Atkinson, Chun-Wa Chung, Rob Davis, Laurie Gordon, Ian Wall

J Med Chem· August 2021

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Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure.
Miroslav Suruzhon, Michael S Bodnarchuk, Antonella Ciancetta, Russell Viner, Ian D Wall

J Chem Theory Comput· March 2021

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Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
Helen E Aylott, Stephen J Atkinson, Paul Bamborough, Anna Bassil, Chun-Wa Chung, Ian D Wall

J Med Chem· March 2021

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Peripheral nerve injury and sensitization underlie pain associated with oral cancer perineural invasion.
Elizabeth Salvo, Wendy M Campana, Nicole N Scheff, Tu Huu Nguyen, Se-Hee Jeong, Ian Wall

Pain· November 2020

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Design and Synthesis of a Highly Selective and -Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
Alex Preston, Stephen Atkinson, Paul Bamborough, Chun-Wa Chung, Peter D Craggs, Ian Wall

J Med Chem· September 2020

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The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Jonathan T Seal, Stephen J Atkinson, Helen Aylott, Paul Bamborough, Chun-Wa Chung, Ian D Wall

J Med Chem· September 2020

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GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family.
Alex Preston, Stephen J Atkinson, Paul Bamborough, Chun-Wa Chung, Laurie J Gordon, Ian D Wall

ACS Med Chem Lett· August 2020

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ProtoCaller: Robust Automation of Binding Free Energy Calculations.
Miroslav Suruzhon, Tharindu Senapathi, Michael S Bodnarchuk, Russell Viner, Ian D Wall

J Chem Inf Model· April 2020

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Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics.
Lucia Fusani, David S Palmer, Don O Somers, Ian D Wall

J Chem Inf Model· March 2020

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Decaprenylphosphoryl-β-d-ribose Oxidase Inhibitors: Expeditious Reconstruction of Suboptimal Hits into a Series with Potent in Vivo Activity.
Jennifer A Borthwick, Carlos Alemparte, Ian Wall, Benjamin C Whitehurst, Argyrides Argyrou

J Med Chem· March 2020

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Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
Christopher R Wellaway, Dominique Amans, Paul Bamborough, Heather Barnett, Rino A Bit, Ian D Wall

J Med Chem· January 2020

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Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
James H Thorpe, Ian D Wall, Robert H Sinnamon, Amy N Taylor, Robert A Stavenger

Acta Crystallogr F Struct Biol Commun· January 2020

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Granulocyte-Colony Stimulating Factor-Induced Neutrophil Recruitment Provides Opioid-Mediated Endogenous Anti-nociception in Female Mice With Oral Squamous Cell Carcinoma.
Nicole N Scheff, Robel G Alemu, Richard Klares, Ian M Wall, Stephen C Yang

Front Mol Neurosci· September 2019

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Optimal water networks in protein cavities with GAsol and 3D-RISM.
Lucia Fusani, Ian Wall, David Palmer, Alvaro Cortes

Bioinformatics· June 2018

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