![](/binaries/content/gallery/ul2/portraits/science/j/willem-jespers-2021.jpg/willem-jespers-2021.jpg/d200x250)
Willem Jespers
Assistant professor
- Name
- Dr. W. Jespers
- Telephone
- +31 71 527 6229
- w.jespers@lacdr.leidenuniv.nl
- ORCID iD
- 0000-0002-4951-9220
I finished my MSc in Bio-Pharmaceutical Sciences at Leiden University cum laude in 2016. Afterwards, I did my PhD at Uppsala University under the supervision of Hugo Gutiérrez de Terán which I finished May 2020. During my PhD I developed QligFEP, a method to computationally predict ligand binding affinities with high accuracy based on the Free Energy Perturbation methodology. I also co-founded MODSIM Pharma AB, which commercialized QligFEP and other structure based drug discovery approaches. After my PhD, I worked at Galapagos NV, where I used state of the art methodology to actively guide ligand design projects in an industry setting. In my current position, I aim to combine my expertise in structure based drug discovery with machine learning (AI) approaches developed in the lab of prof. van Westen. I’m particularly interested to explore the interface between these increasingly popular methods in drug discovery.
Assistant professor
- Science
- Leiden Academic Centre for Drug Research
- LACDR/Medicinal Chemistry
- Gorostiola González M.: Rakers P.R.J., Jespers W., IJzerman A.P. & Heitman L.H. Westen G.J.P. van (2024), Computational characterization of membrane proteins as anticancer targets: current challenges and opportunities, International Journal of Molecular Sciences 25(7): 3698.
- Beerkens B.L.H., Snijders I.M., Snoeck J., Liu R., Tool A.T.J., Le Dévédec S.E., Jespers W., Kuijpers T.W., Westen G.J.P. van, Heitman L.H., IJzerman A.P. & Es D. van der (2023), Development of an affinity-based probe to profile endogenous human adenosine A3 receptor expression, Journal of Medicinal Chemistry 66(16): 11399-11413.
- Gorostiola González M., Broek R.L. van den, Braun T.G.M., Chatzopoulou Chatzi A., Jespers W., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2023), 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors, Journal of Cheminformatics 15(1): 74.
- Mullowney M.W., Duncan K.R., Elsayed S.S., Garg N., Hooft J.J.J. van der, Martin N.I., Meijer D., Terlouw B.R., Biermann F., Blin K., Durairaj J., Gorostiola González M., Helfrich E.J.N., Huber F., Leopold-Messer S., Rajan K., Rond T. de, Santen J.A. van, Sorokina M., Balunas M.J., Beniddir M.A., Bergeijk D.A. van, Carroll L.M., Clark C.M., Clevert D.A., Dejong C.A., Du C., Ferrinho S., Grisoni F., Hofstetter A., Jespers W., Kalinina O.V., Kautsar S.A., Kim H., Leao T.F., Masschelein J., Rees E.R., Reher R., Reker D., Schwaller P., Segler M., Skinnider M.A., Walker A.S., Willighagen E.L., Zdrazil B., Ziemert N., Goss R.J.M., Guyomard P., Volkamer A., Gerwick W.H., Kim H.U., Müller R., Wezel G.P. van, Westen G.J.P. van, Hirsch A.K.H., Linington R.G., Robinson S.L. & Medema M.H. (2023), Artificial intelligence for natural product drug discovery, Nature Reviews Drug Discovery 22: 895-916.
- Béquignon O.J.M., Bongers B.J., Jespers W., IJzerman A.P., Water B. van de & Westen G.J.P. van (2023), Papyrus: a large-scale curated dataset aimed at bioactivity predictions, Journal of cheminformatics 15(1): 3.
- Schoenmaker L., Béquignon O.J.M., Jespers W. & Westen G.J.P. van (2023), UnCorrupt SMILES: a novel approach to de novo design, Journal of Cheminformatics 15(1): 22.
- Wang X., Jespers W., Waal J.J. de, Wolff K.A.N., Uden L. van, IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2022), Cancer-related somatic mutations alter adenosine A1 receptor pharmacology: a focus on mutations in the loops and C- terminus, The FASEB Journal 36(6): e22358.
- Wang X., Jespers W., Wolff K.A.N., Buytelaar J., IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2022), Cancer-related somatic mutations in transmembrane helices alter adenosine A1 receptor pharmacology, Molecules 27(12): 3742.
- Beerkens B.L.H., Wang X., Avgeropoulou M., Adistia L.N., Veldhoven J.P.D. van, Jespers W., Liu R., Heitman L.H., IJzerman A.P. & Es D. van der (2022), Development of subtype-selective covalent ligands for the adenosine A2B receptor by tuning the reactive group, RSC Medicinal Chemistry 13(7): 850-856.
- Feng C.L., Wang X., Jespers W., Liu R., Zamarbide Losada S.D., Gorostiola Gonzalez M., Westen G.J.P. van, Danen E.H.J. & Heitman L.H. (2022), Cancer-associated mutations of the adenosine A2A receptor have diverse influences on ligand binding and receptor functions, Molecules 27(15): 4676.
- Bongers B.J., Gorostiola González M., Wang X., Vlijmen H. van, Jespers W., Gutiérrez-de-Terán H., Ye K., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2022), Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors, Scientific Reports 12(1): 21534.
- Wang X., Jespers W., Prieto-Díaz R., Majellaro M., IJzerman A.P., Westen G.J.P. van, Sotelo E. & Heitman L.H. (2021), Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition, Scientific Reports 11: 14171.
- Tehrani K.H.M.E., Wade N., Mashayekhi V., Brüchle N.C., Jespers W., Voskuil K., Pesce D., Haren. M.J. van, Westen G.J.P. van & Martin N.I. (2021), Novel cephalosporin conjugates display potent and selective inhibition of imipenemase-type metallo-β-lactamases, Journal of Medicinal Chemistry 64(13): 9141-9151.
- Gao Y., Haren M.J., Buijs N., Innocent I., Zhang Y., Sartini D., Campagna R., Emanuelli M., Parsons R.B., Jespers W., Gutiérrez-de-Terán H., Westen G.J.P. van & Martin N.I. (2021), Potent inhibition of nicotinamide N-Methyltransferase by alkene-linked bisubstrate mimics bearing electron deficient aromatics, Journal of Medicinal Chemistry 64(17): 12938-12963.
- Jespers W., Heitman L.H., IJzerman A.P., Sotelo E., Westen G.J.P. van, Aqvist J. & Gutiérrez-de-Terán H. (2021), Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations, PLoS Computational Biology 17(11): e1009152.
- Tehrani K.H.M.E., Wade N., Mashayekhi V., Brüchle N., Jespers W., Voskuil K., Pesce D., Haren M.J. van, Westen G.J.P. van & Martin N.I. (2021), Novel Cephalosporin conjugates display potent and selective inhibition of Imipenemase-type Metallo-β-Lactamases, Journal of Medicinal Chemistry 64(13): 9141–9151.
- Burggraaff L. Lenselink E.B. Jespers W. Engelen J. van Bongers B.J. Gorostiola Gonzalez M. Liu R. Hoos H.H. Vlijmen H. van IJzerman A.P. Westen G.J.P. van (2020), Successive statistical and structure-based modeling to identify chemically novel kinase inhibitors, Journal of Chemical Information and Modeling 60(9): 4283-4295.
- Jespers W., Schiedel A.C., Heitman L.H., Cooke R.M., Kleene L., Westen G.J.P. van, Gloriam D.E., Müller C.E., Sotelo E. & Gutiérrez-de-Terán H. (2018), Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms, Trends in Pharmacological Sciences 39(1): 75-89.
- Lenselink E.B., Jespers W., Vlijmen H.W.T. van, IJzerman A.P. & Westen G.J.P. van (2016), Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening, Journal of Chemical Information and Modeling 56(10): 2053-2060.
- MODSIM Pharma AB is a startup which I co-founded in 2020. I am CSO.