Willem Jespers

Assistant Professor

Leiden University

Netherlands

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Willem Jespers is an Assistant Professor at Leiden University in the Netherlands. His research focuses on drug design, integrating machine learning into biochemical workflows, and the role of mutated G proteins in drug targeting. He has contributed to several recent publications that explore topics such as bioactivity modeling, synthetic proteins, and the effects of cancer-associated mutations on receptor function.

Articles (19)

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2020

Collaborators (13)

David Mobley

Professor

University of California, Irvine

UNITED STATES

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María Isabel Loza García

Professor of Pharmacology with tenure

Universidade de Santiago de Compostela

SPAIN

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Christian Fernandez Masaguer

Profesor titular

Universidade de Santiago de Compostela

SPAIN

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Irene Reyes-Resina

Associate Professor

University of Barcelona

SPAIN

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Maria Majellaro

Chief Scientific Officer

SPAIN

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Eddy Sotelo

Catedrático de Universidad/ Full Professor

Universidade de Santiago de Compostela

SPAIN

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Peter Steinberger

Medical University of Vienna

AUSTRIA

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Johan Åqvist

Uppsala University

SWEDEN

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Sylvia Emmanuelle Le Dévédec

Assistant Professor

Leiden University

NETHERLANDS

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Chris de Graaf

Senior Director, Head of Computational Chemistry

UNITED KINGDOM

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Ad IJzerman

professor of medicinal chemistry

Universiteit Leiden Faculteit der Wiskunde en Natuurwetenschappen

NETHERLANDS

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Hugo Gutiérrez de Terán

Associate professor

Uppsala University

SWEDEN

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Gerard van Westen

Full Professor AI & Medicinal Chemistry

Leiden University

NETHERLANDS

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Willem Jespers

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About

Articles (19)

IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates

In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design

Integrating Machine Learning into Free Energy Perturbation Workflows

Mutated G proteins as drug targets

Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context

HLA-E/peptide complexes differentially interact with NKG2A/CD94 and T cell receptors

Development of DuoMYC: a synthetic cell penetrant miniprotein that efficiently inhibits the oncogenic transcription factor MYC

Development of DuoMYC: a synthetic cell penetrant miniprotein that efficiently inhibits the oncogenic transcription factor MYC

N-Acyl-N-Alkyl Sulfonamide Probes for Ligand-Directed Covalent Labeling of GPCRs: The Adenosine A2B Receptor as Case Study

Exploring novel dilazep derivatives as hENT1 inhibitors and potentially covalent molecular tools

The effect of cancer-associated mutations on ligand binding and receptor function

Development of an Affinity-Based Probe to Profile Endogenous Human Adenosine A3 Receptor Expression

Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

Identification of V6.51L as a selectivity hotspot in stereoselective A<sub>2B</sub> adenosine receptor antagonist recognition.

Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

3,4-Dihydropyrimidin-2(1 H)-ones as Antagonists of the Human A<inf>2B</inf>Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

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

Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors

Collaborators (13)

David Mobley

María Isabel Loza García

Christian Fernandez Masaguer

Irene Reyes-Resina

Maria Majellaro

Eddy Sotelo

Peter Steinberger

Johan Åqvist

Sylvia Emmanuelle Le Dévédec

Chris de Graaf

Ad IJzerman

Hugo Gutiérrez de Terán

Gerard van Westen

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