Publications 2021-2025

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

Journal of cheminformatics 15(1): 3 (2023)

Bequignon, Olivier JM; Bongers, Brandon J; Jespers, Willem; IJzerman, Adriaan P; van der Water, B; van Westen, Gerard JP;

29. A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Journal for Immunotherapy of Cancer 10(5): e004592 (2022)

Tay, Apple Hui Min; Prieto-Díaz, Rubén; Neo, Shiyong; Tong, Le; Chen, Xinsong; Carannante, Valentina; Önfelt, Björn; Hartman, Johan; Haglund, Felix; Majellaro, Maria;

30. 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 (2022)

Wang, Xuesong; Jespers, Willem; de Waal, Just J; Wolff, Kim AN; van Uden, Liedeke; IJzerman, Adriaan P; van Westen, Gerard JP; Heitman, Laura H;

31. Cancer-Related Somatic Mutations in Transmembrane Helices Alter Adenosine A1 Receptor Pharmacology

Molecules 27(12): 3742 (2022)

Wang, Xuesong; Jespers, Willem; Wolff, Kim AN; Buytelaar, Jill; IJzerman, Adriaan P; van Westen, Gerard JP; Heitman, Laura H;

32. Development of subtype-selective covalent ligands for the adenosine A 2B receptor by tuning the reactive group

RSC Medicinal Chemistry 13(7): 850-856 (2022)

Beerkens, Bert LH; Wang, Xuesong; Avgeropoulou, Maria; Adistia, Lisa N; van Veldhoven, Jacobus PD; Jespers, Willem; Liu, Rongfang; Heitman, Laura H; IJzerman, Adriaan P; van der Es, Daan;

33. Cancer-associated mutations of the adenosine A2A receptor have diverse influences on ligand binding and receptor functions

Molecules 27(15): 4676 (2022)

Feng, Chenlin; Wang, Xuesong; Jespers, Willem; Liu, Rongfang; Zamarbide Losada, Sofía Denise; Gorostiola González, Marina; van Westen, Gerard JP; Danen, Erik HJ; Heitman, Laura H;

34. Identification of V6. 51L as a selectivity hotspot in stereoselective A

Version: Publisher's Version License: Licence agreement concerning inclusion of doctoral thesis in the Institutional Repositor of the Uni ersit of Leiden Downloaded from 11(0): 133 (2022)

Wang, Xuesong; Jespers, Willem; Prieto-Díaz, Ruben; Majellaro, Maria; IJzerman, Adriaan P; van Westen, Gerard JP; Sotelo, Eddy; Heitman, Laura H; Gutiérrez-de-Terán, Hugo;

35. UnCorrupt SMILES: a novel approach to de novo design

Journal of Cheminformatics 15(1): 22 (2023)

Schoenmaker, Linde; Béquignon, Olivier JM; Jespers, Willem; van Westen, Gerard JP;

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

Scientific Reports 12(1): 21534 (2022)

Bongers, BJ; Gorostiola González, M; Wang, X; van Vlijmen, HWT; Jespers, Willem; Gutiérrez-de-Terán, Hugo; Ye, K; IJzerman, AP; Heitman, LH; van Westen, GJP;

37. Development of an affinity-based probe to profile endogenous human adenosine A3 receptor expression

Journal of Medicinal Chemistry 66(16): 11399-11413 (2023)

Beerkens, Bert LH; Snijders, Inge M; Snoeck, Joep; Liu, Rongfang; Tool, Anton TJ; Le Dévédec, Sylvia E; Jespers, Willem; Kuijpers, Taco W; van Westen, Gerard JP; Heitman, Laura H;

38. 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

Journal of Cheminformatics 15(1): 74 (2023)

Gorostiola González, Marina; van den Broek, Remco L; Braun, Thomas GM; Chatzopoulou, Magdalini; Jespers, Willem; IJzerman, Adriaan P; Heitman, Laura H; van Westen, Gerard JP;

39. Artificial intelligence for natural product drug discovery

Nature Reviews Drug Discovery 22(11): 895-916 (2023)

Mullowney, Michael W; Duncan, Katherine R; Elsayed, Somayah S; Garg, Neha; van der Hooft, Justin JJ; Martin, Nathaniel I; Meijer, David; Terlouw, Barbara R; Biermann, Friederike; Blin, Kai;

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

Angewandte Chemie 137(4): e202416082 (2025)

Ellenbroek, Brecht D; Kahler, Jan Pascal; Arella, Damiano; Lin, Cherina; Jespers, Willem; Züger, Eliane Ann‐Katrin; Drukker, Micha; Pomplun, Sebastian J;

41. Computational characterization of membrane proteins as anticancer targets: current challenges and opportunities

International Journal of Molecular Sciences 25(7): 3698 (2024)

Gorostiola González, Marina; Rakers, Pepijn RJ; Jespers, Willem; IJzerman, Adriaan P; Heitman, Laura H; van Westen, Gerard JP;

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

Purinergic Signalling 0(0): 1-28 (2024)

Dilweg, Majlen A; Gorostiola González, Marina; de Ruiter, Martijn D; Meijboom, Nadine J; van Veldhoven, Jacobus PD; Liu, Rongfang; Jespers, Willem; van Westen, Gerard JP; Heitman, Laura H; IJzerman, Adriaan P;

43. N-Acyl-N-alkyl sulfonamide probes for ligand-directed covalent labeling of GPCRs: the adenosine A2B receptor as case study

ACS Chemical Biology 19(7): 1554-1562 (2024)

Beerkens, Bert LH; Andrianopoulou, Vasiliki; Wang, Xuesong; Liu, Rongfang; van Westen, Gerard JP; Jespers, Willem; IJzerman, Adriaan P; Heitman, Laura H; van der Es, Daan;

44. Stereochemical optimization of N, 2-substituted cycloalkylamines as norepinephrine reuptake inhibitors

RSC Medicinal Chemistry 15(12): 4068-4079 (2024)

Dilweg, Majlen A; Mocking, Tamara AM; Maragkoudakis, Pantelis; van Westen, Gerard JP; Heitman, Laura H; IJzerman, Adriaan P; Jespers, Willem; van der Es, Daan;

45. The effect of cancer-associated mutations on ligand binding and receptor function–A case for the 5-HT2C receptor

European Journal of Pharmacology 985(0): 177081 (2024)

Feng, Chenlin; Liu, Rongfang; Brooks, Reno; Wang, Xuesong; Jespers, Willem; González, Marina Gorostiola; van Westen, Gerard JP; Danen, Erik HJ; Heitman, Laura H;

46. Memprot. GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

Bioinformatics 40(11): btae662 (2024)

van den Broek, Remco L; Bello, Xabier; Küpper, Rebecca V; van Westen, Gerard JP; Jespers, Willem; Gutiérrez-de-Terán, Hugo;

47. Memprot. GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

nan 0(0): nan (2024)

Broek, Remco L; Bello, Xabier; Küpper, Rebecca V; van Westen, Gerard JP; Jespers, Willem; Gutiérrez-de-Terán, Hugo;

48. UnCorrupt SMILES: a novel approach to de novo design

nan 0(0): nan (2022)

Schoenmaker, Linde; Béquignon, Olivier JM; Jespers, Willem; van Westen, Gerard JP;

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

The Journal of Physical Chemistry B 129(9): 2370-2379 (2025)

Schoenmaker, Linde; Jiskoot, Daan A; Scheen, Jenke; Cheng, Evien; Gapsys, Vytautas; Hahn, David F; Ries, Benjamin; van Westen, Gerard JP; Mobley, David L; Jespers, Willem;

50. Rational design of a miniprotein to inhibit the oncogenic transcription factor MYC

JOURNAL OF PEPTIDE SCIENCE 30(0): nan (2024)

Ellenbroek, Brecht; Kahler, Jan Pascal; Arella, Damiano; Lin, Cherina; Jespers, Willem; Pomplun, Sebastian;

51. Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

Nature communications 16(1): 2020 (2025)

Aranda-García, David; Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; García-Recio, Adrian; Lopez-Balastegui, Marta; Medel-Lacruz, Brian; Morales-Pastor, Adrián; Peralta-García, Alejandro; Dieguez-Eceolaza, Miguel; Sotillo-Nuñez, David;

52. Towards assay-aware bioactivity model (er) s: getting a grip on biological context

nan 0(0): nan (2025)

Schoenmaker, Linde; Sastrokarijo, Enzo G; Heitman, Laura H; Beltman, Joost B; Jespers, Willem; van Westen, Gerard JP;

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

The Journal of Immunology 0(0): vkae068 (2025)

Voogd, Linda; van den Broek, Remco L; van Wolfswinkel, Marjolein; Franken, Kees LMC; Ruibal, Paula; Jespers, Willem; Leitner, Judith; Steinberger, Peter; van Westen, Gerard JP; Ottenhoff, Tom HM;