Publications by authors named "Adrian Whitty"

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A BRET biosensor for measuring uncompetitive engagement of PRMT5 complexes in cells.
Elisabeth M Rothweiler, Ani Michaud, Jakub Stefaniak, Usha Singh, Brynwood B Mikulsky, Adrian Whitty

Nat Commun· December 2025

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Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability.
Ayse A Bekar-Cesaretli, Shray Vats, Adrian Whitty, Dima Kozakov, Diane Joseph-McCarthy

J Chem Inf Model· September 2025

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Macrocycles for Conventionally Druggable Targets: Lessons from Macrocyclic Kinase Inhibitors.
Lauren A Viarengo-Baker, Adrian Whitty

J Med Chem· August 2025

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Getting Started with Machine Learning for Experimental Biochemists and Other Molecular Scientists.
Matthew J K Vince, Kristin A Hughes, Anastasiya Buzuk, Deborah L Perlstein, Lauren A Viarengo-Baker, Adrian Whitty

Curr Protoc· April 2025

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A conserved core region of the scaffold NEMO is essential for signal-induced conformational change and liquid-liquid phase separation.
Christopher J DiRusso, Anthony M DeMaria, Judy Wong, Wei Wang, Jack J Jordanides, Adrian Whitty

J Biol Chem· December 2023

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MEnTaT: A machine-learning approach for the identification of mutations to increase protein stability.
Samantha N Muellers, Karen N Allen, Adrian Whitty

Proc Natl Acad Sci U S A· December 2023

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A Conserved Core Region of the Scaffold NEMO is Essential for Signal-induced Conformational Change and Liquid-liquid Phase Separation.
Christopher J DiRusso, Anthony M DeMaria, Judy Wong, Jack J Jordanides, Adrian Whitty

bioRxiv· May 2023

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High Accuracy Prediction of PROTAC Complex Structures.
Mikhail Ignatov, Akhil Jindal, Sergei Kotelnikov, Dmitri Beglov, Ganna Posternak, Adrian Whitty

J Am Chem Soc· April 2023

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Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles.
Anna A Rzepiela, Lauren A Viarengo-Baker, Victor Tatarskii, Roman Kombarov, Adrian Whitty

J Med Chem· August 2022

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The anti-Müllerian hormone prodomain is displaced from the hormone/prodomain complex upon bivalent binding to the hormone receptor.
Richard L Cate, Nathalie di Clemente, Chrystèle Racine, Nigel P Groome, R Blake Pepinsky, Adrian Whitty

J Biol Chem· January 2022

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Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
Paula C Ortet, Samantha N Muellers, Lauren A Viarengo-Baker, Kristina Streu, Blair R Szymczyna, Adrian Whitty

J Am Chem Soc· March 2021

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Defining and navigating macrocycle chemical space.
Lauren A Viarengo-Baker, Lauren E Brown, Anna A Rzepiela, Adrian Whitty

Chem Sci· March 2021

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Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery.
Amanda E Wakefield, Christine Yueh, Dmitri Beglov, Marcelo S Castilho, Dima Kozakov, Adrian Whitty

J Chem Inf Model· December 2020

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Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Mengqi Zhong, Andrew Lynch, Samantha N Muellers, Stefan Jehle, Lingqi Luo, Adrian Whitty

Biochemistry· February 2020

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Why Some Targets Benefit from beyond Rule of Five Drugs.
Megan Egbert, Adrian Whitty, György M Keserű, Sandor Vajda

J Med Chem· November 2019

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A Central Region of NF-κB Essential Modulator Is Required for IKKβ-Induced Conformational Change and for Signal Propagation.
Robert Shaffer, Anthony M DeMaria, Larisa Kagermazova, Yuekun Liu, Milad Babaei, Adrian Whitty

Biochemistry· July 2019

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Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.
Christine Yueh, Justin Rettenmaier, Bing Xia, David R Hall, Andrey Alekseenko, Adrian Whitty

J Med Chem· July 2019

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Cryptic binding sites on proteins: definition, detection, and druggability.
Sandor Vajda, Dmitri Beglov, Amanda E Wakefield, Megan Egbert, Adrian Whitty

Curr Opin Chem Biol· June 2018

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Editorial overview: Next generation therapeutics.
Adrian Whitty, Peter J Tonge

Curr Opin Chem Biol· June 2018

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Exploring the structural origins of cryptic sites on proteins.
Dmitri Beglov, David R Hall, Amanda E Wakefield, Lingqi Luo, Karen N Allen, Adrian Whitty

Proc Natl Acad Sci U S A· April 2018

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Progress towards the broad use of non-peptide synthetic macrocycles in drug discovery.
Adrian Whitty, Lauren A Viarengo, Mengqi Zhong

Org Biomol Chem· September 2017

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Quantifying the chameleonic properties of macrocycles and other high-molecular-weight drugs.
Adrian Whitty, Mengqi Zhong, Lauren Viarengo, Dmitri Beglov, David R Hall

Drug Discov Today· May 2016

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Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery.
David R Hall, Dima Kozakov, Adrian Whitty, Sandor Vajda

Trends Pharmacol Sci· November 2015

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Fragments and hot spots in drug discovery.
Sandor Vajda, Adrian Whitty, Dima Kozakov

Oncotarget· August 2015

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A Particularly Discriminating Receptor.
Adrian Whitty

Cell Syst· July 2015

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