Publications by authors named "Francesca Deflorian"

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Identification of nanomolar adenosine A receptor ligands using reinforcement learning and structure-based drug design.
Morgan Thomas, Pierre G Matricon, Robert J Gillespie, Maja Napiórkowska, Hannah Neale, Francesca Deflorian

Nat Commun· July 2025

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Design, Synthesis and Pharmacological Characterization of the First Photoswitchable Small-Molecule Agonist for the Atypical Chemokine Receptor 3.
Sophie Bérenger, Justyna M Adamska, Francesca Deflorian, Chris de Graaf, Christie B Palmer

ACS Omega· March 2025

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Alchemical Free Energy Calculations on Membrane-Associated Proteins.
Michail Papadourakis, Hryhory Sinenka, Pierre Matricon, Jérôme Hénin, Grace Brannigan, Francesca Deflorian

J Chem Theory Comput· November 2023

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Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Stacey M Southall, Joydeep Banerjee, Jason Brown, Kristina Butkovic, Andrew D Cansfield, Francesca Deflorian

ACS Med Chem Lett· November 2022

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Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Andrew D Cansfield, Mark A Ator, Joydeep Banerjee, Michael Bestwick, Andrea Bortolato, Francesca Deflorian

ACS Chem Neurosci· March 2022

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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.
Francesca Deflorian, Laura Perez-Benito, Eelke B Lenselink, Miles Congreve, Herman W T van Vlijmen

J Chem Inf Model· November 2020

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X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A Adenosine Receptor Antagonists.
Willem Jespers, Grégory Verdon, Jhonny Azuaje, Maria Majellaro, Henrik Keränen, Francesca Deflorian

Angew Chem Int Ed Engl· September 2020

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Structure-Based Drug Discovery of -(()-3-(7-Methyl-1-indazol-5-yl)-1-oxo-1-((()-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine.
Sarah J Bucknell, Mark A Ator, Alastair J H Brown, Jason Brown, Andrew D Cansfield, Francesca Deflorian

J Med Chem· July 2020

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Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.
Giulio Mattedi, Francesca Deflorian, Jonathan S Mason, Chris de Graaf, Francesco L Gervasio

J Chem Inf Model· June 2019

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Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A ligand binding kinetics.
Giuseppe Deganutti, Andrei Zhukov, Francesca Deflorian, Stephanie Federico, Giampiero Spalluto

In Silico Pharmacol· November 2017

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Structures of Human A and A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Robert K Y Cheng, Elena Segala, Nathan Robertson, Francesca Deflorian, Andrew S Doré

Structure· August 2017

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Intracellular allosteric antagonism of the CCR9 receptor.
Christine Oswald, Mathieu Rappas, James Kean, Andrew S Doré, James C Errey, Francesca Deflorian

Nature· December 2016

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Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
Elena Segala, Dong Guo, Robert K Y Cheng, Andrea Bortolato, Francesca Deflorian

J Med Chem· July 2016

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Decoding the Role of Water Dynamics in Ligand-Protein Unbinding: CRF1R as a Test Case.
Andrea Bortolato, Francesca Deflorian, Dahlia R Weiss, Jonathan S Mason

J Chem Inf Model· September 2015

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Probing GPCR structure: adenosine and P2Y nucleotide receptors.
Kenneth A Jacobson, Stefano Costanzi, Francesca Deflorian

Methods Enzymol· June 2013

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G protein-coupled adenosine (P1) and P2Y receptors: ligand design and receptor interactions.
Kenneth A Jacobson, Ramachandran Balasubramanian, Francesca Deflorian, Zhan-Guo Gao

Purinergic Signal· September 2012

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Structural sweet spot for A1 adenosine receptor activation by truncated (N)-methanocarba nucleosides: receptor docking and potent anticonvulsant activity.
Dilip K Tosh, Silvia Paoletta, Francesca Deflorian, Khai Phan, Steven M Moss

J Med Chem· September 2012

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Farnesyl pyrophosphate is an endogenous antagonist to ADP-stimulated P2Y₁₂ receptor-mediated platelet aggregation.
Carl Högberg, Olof Gidlöf, Francesca Deflorian, Kenneth A Jacobson, Aliaa Abdelrahman

Thromb Haemost· July 2012

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Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.
Dilip K Tosh, Khai Phan, Zhan-Guo Gao, Andrei A Gakh, Fei Xu, Francesca Deflorian

J Med Chem· May 2012

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Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions.
Dilip K Tosh, Francesca Deflorian, Khai Phan, Zhan-Guo Gao, Tina C Wan

J Med Chem· May 2012

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Click modification in the N6 region of A3 adenosine receptor-selective carbocyclic nucleosides for dendrimeric tethering that preserves pharmacophore recognition.
Dilip K Tosh, Khai Phan, Francesca Deflorian, Qiang Wei, Lena S Yoo

Bioconjug Chem· February 2012

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Evaluation of molecular modeling of agonist binding in light of the crystallographic structure of an agonist-bound A₂A adenosine receptor.
Francesca Deflorian, T Santhosh Kumar, Khai Phan, Zhan-Guo Gao, Fei Xu

J Med Chem· January 2012

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Pharmacochemistry of the platelet purinergic receptors.
Kenneth A Jacobson, Francesca Deflorian, Shilpi Mishra, Stefano Costanzi

Purinergic Signal· September 2011

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Truncated (N)-Methanocarba Nucleosides as A(1) Adenosine Receptor Agonists and Partial Agonists: Overcoming Lack of a Recognition Element.
Dilip K Tosh, Khai Phan, Francesca Deflorian, Qiang Wei, Zhan-Guo Gao

ACS Med Chem Lett· August 2011

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Comparison of three GPCR structural templates for modeling of the P2Y12 nucleotide receptor.
Francesca Deflorian, Kenneth A Jacobson

J Comput Aided Mol Des· April 2011

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