| GPCRmd uncovers the dynamics of the 3D-GPCRome I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ... Nature Methods 17 (8), 777-787, 2020 | 114 | 2020 |
| 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 | 83 | 2018 |
| 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 | 66 | 2023 |
| 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 | 60 | 2019 |
| 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 | 45 | 2020 |
| 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 | 42 | 2021 |
| 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 | 38 | 2019 |
| 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 | 38 | 2017 |
| 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 | 32 | 2023 |
| 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 | 29 | 2017 |
| 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 | 27 | 2020 |
| 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 | 24 | 2020 |
| 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 | 23 | 2020 |
| 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 | 22 | 2021 |
| 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 | 22 | 2020 |
| 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 | 18 | 2019 |
| 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 | 18 | 2017 |
| 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 | 18 | 2016 |
| 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 | 15 | 2021 |
| 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 | 15 | 2021 |
