Chris de Graaf

Senior Director, Head of Computational Chemistry

United Kingdom

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About

Chris de Graaf is the Senior Director and Head of Computational Chemistry at Sosei Group Corporation in the UK. His research focuses on computational and experimental methodologies for drug discovery, specifically in the areas of atypical chemokine receptors and histamine receptors. Recent articles authored by him include work on small-molecule agonists and inverse agonists, as well as the application of 3D convolutional neural networks in predicting kinase inhibitor targets.

Articles (17)

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2025

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2020

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2020

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2020

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2020

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2020

Collaborators (18)

Martine Smit

University of Amsterdam

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Chris de Graaf

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Articles (17)

Design, Synthesis and Pharmacological Characterization of the First Photoswitchable Small-Molecule Agonist for the Atypical Chemokine Receptor 3

Probing the Histamine H1 Receptor Binding Site to Explore Ligand Binding Kinetics

Conformational dynamics underlying atypical chemokine receptor 3 activation

Small Molecule Fluorescent Ligands for the Atypical Chemokine Receptor 3 (ACKR3)

Pharmacological Characterization and Radiolabeling of VUF15485, a High-Affinity Small-Molecule Agonist for the Atypical Chemokine Receptor ACKR3

Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks

SAR exploration of the non-imidazole histamine H3 receptor ligand ZEL-H16 reveals potent inverse agonism

Alchemical Free Energy Calculations on Membrane-Associated Proteins

KLIFS: an overhaul after the first 5 years of supporting kinase research

Vanishing white matter: Eukaryotic initiation factor 2B model and the impact of missense mutations

Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule

Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening

The European Research Network on Signal Transduction (ERNEST)

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

Advanced fluorescence microscopy reveals disruption of dynamic CXCR4 dimerization by subpocket-specific inverse agonists

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Collaborators (18)

Martine Smit

Albert Kooistra

Willem Jespers

Raimond Heukers

María Isabel Loza García

Christopher Proud

Grace Brannigan

I.J.P. de Esch

Henry Vischer

Meritxell Canals

Bart A Westerman

Jérôme Hénin

Barrie Kellam

Johanna Tiemann

Attila Egyed

Marc Stroet

Icaro Ariel Simon

Stephanie Nguyen

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