Publications by authors named "Ian D 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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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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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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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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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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A Perspective on Water Site Prediction Methods for Structure Based Drug Design.
Alan P Graves, Ian D Wall, Colin M Edge, James M Woolven, Guanglei Cui

Curr Top Med Chem· September 2017

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WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.
Charlotte M Deane, Ian D Wall, Darren V S Green, Brian D Marsden, Anthony R Bradley

Acta Crystallogr D Struct Biol· March 2017

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OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.
Anthony R Bradley, Ian D Wall, Darren V S Green, Charlotte M Deane, Brian D Marsden

J Chem Inf Model· October 2014

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Modeling active GPCR conformations.
Bruck Taddese, Lisa M Simpson, Ian D Wall, Frank E Blaney, Christopher A Reynolds

Methods Enzymol· July 2013

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G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment.
Bruck Taddese, Lisa M Simpson, Ian D Wall, Frank E Blaney, Nathan J Kidley

Biochem Soc Trans· April 2012

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Modeling GPCR active state conformations: the β(2)-adrenergic receptor.
Lisa M Simpson, Ian D Wall, Frank E Blaney, Christopher A Reynolds

Proteins· May 2011

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Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine.
Paula L Nichols, Jonathan Brand, Michael Briggs, Mathilde D'Angeli, Jennifer Farge, Ian D Wall

Bioorg Med Chem Lett· February 2010

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