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Willem Jespers
Willem Jespers
Verified email at lacdr.leidenuniv.nl
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Cited by
Cited by
Year
GPCRmd uncovers the dynamics of the 3D-GPCRome
I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ...
Nature Methods 17 (8), 777-787, 2020
1082020
Structural mapping of adenosine receptor mutations: ligand binding and signaling mechanisms
W Jespers, AC Schiedel, LH Heitman, RM Cooke, L Kleene, ...
Trends in Pharmacological Sciences 39 (1), 75-89, 2018
832018
QligFEP: an automated workflow for small molecule free energy calculations in Q
W Jespers, M Esguerra, J Åqvist, H Gutiérrez-de-Terán
Journal of cheminformatics 11 (1), 26, 2019
582019
Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics
Y Gao, MJ Van Haren, N Buijs, P Innocenti, Y Zhang, D Sartini, ...
Journal of Medicinal Chemistry 64 (17), 12938-12963, 2021
392021
Theoretical infrared spectra: quantitative similarity measures and force fields
H Henschel, AT Andersson, W Jespers, M Mehdi Ghahremanpour, ...
Journal of Chemical Theory and Computation 16 (5), 3307-3315, 2020
382020
QresFEP: an automated protocol for free energy calculations of protein mutations in Q
W Jespers, GV Isaksen, TAH Andberg, S Vasile, A van Veen, J Åqvist, ...
Journal of Chemical Theory and Computation 15 (10), 5461-5473, 2019
362019
Structure-based design of potent and selective ligands at the four adenosine receptors
W Jespers, A Oliveira, R Prieto-Díaz, M Majellaro, J Åqvist, E Sotelo, ...
Molecules 22 (11), 1945, 2017
362017
Artificial intelligence for natural product drug discovery
MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ...
Nature Reviews Drug Discovery 22 (11), 895-916, 2023
282023
The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site
AC Nøhr, W Jespers, MA Shehata, L Floryan, V Isberg, KB Andersen, ...
Scientific reports 7 (1), 1128, 2017
272017
X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
W Jespers, G Verdon, J Azuaje, M Majellaro, H Keränen, X García‐Mera, ...
Angewandte Chemie International Edition 59 (38), 16536-16543, 2020
242020
3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and …
M Majellaro, W Jespers, A Crespo, MJ Núñez, S Novio, J Azuaje, ...
Journal of Medicinal Chemistry 64 (1), 458-480, 2020
232020
Papyrus: a large-scale curated dataset aimed at bioactivity predictions
OJM Béquignon, BJ Bongers, W Jespers, AP IJzerman, B van der Water, ...
Journal of cheminformatics 15 (1), 3, 2023
222023
Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists
A Mallo-Abreu, R Prieto-Díaz, W Jespers, J Azuaje, M Majellaro, ...
Journal of Medicinal Chemistry 63 (14), 7721-7739, 2020
222020
Characterization of cancer-related somatic mutations in the adenosine A2B receptor
X Wang, W Jespers, BJ Bongers, MCCH Jansen, CM Stangenberger, ...
European Journal of Pharmacology 880, 173126, 2020
192020
Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists
J Azuaje, W Jespers, V Yaziji, A Mallo, M Majellaro, O Caamano, MI Loza, ...
Journal of Medicinal Chemistry 60 (17), 7502-7511, 2017
182017
Novel cephalosporin conjugates display potent and selective inhibition of imipenemase-type metallo-β-lactamases
KHME Tehrani, N Wade, V Mashayekhi, NC Brüchle, W Jespers, ...
Journal of Medicinal Chemistry 64 (13), 9141-9151, 2021
172021
Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition
A Mallo-Abreu, M Majellaro, W Jespers, J Azuaje, O Caamano, ...
Journal of Medicinal Chemistry 62 (20), 9315-9330, 2019
172019
Interacting with GPCRs: using interaction fingerprints for virtual screening
EB Lenselink, W Jespers, HWT van Vlijmen, AP IJzerman, ...
Journal of Chemical Information and Modeling 56 (10), 2053-2060, 2016
172016
Free energy calculations for protein–ligand binding prediction
W Jespers, J Åqvist, H Gutiérrez-de-Terán
Protein-Ligand Interactions and Drug Design, 203-226, 2021
142021
Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition
X Wang, W Jespers, R Prieto-Díaz, M Majellaro, AP IJzerman, ...
Scientific Reports 11 (1), 14171, 2021
122021
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