List of works - Willem Jespers

3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

scientific article published on 29 December 2020

Characterization of Ligand Binding to GPCRs Through Computational Methods

scientific article published in January 2018

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

scientific article published on 24 November 2021

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

scientific article published on 2 August 2023

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

scientific article published on 9 August 2017

Free energy calculations of RNA interactions

scientific article published on 19 February 2019

Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists

scientific article published on 16 July 2019

GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 13 July 2020

Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening

scientific article published on 24 October 2016

Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

Papyrus: a large-scale curated dataset aimed at bioactivity predictions

scientific article published on 6 January 2023

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 23 July 2020

QligFEP: an automated workflow for small molecule free energy calculations in Q

scientific article published on 02 April 2019

QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

scientific article published on 04 September 2019

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

scientific article published in December 2017

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors

scientific article published on 10 November 2017

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

scientific article published on 28 April 2020

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site

scientific article

Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition

scientific article published on 04 October 2019

List of works by Willem Jespers

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