Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. - Eelke B. Lenselink; Willem Jespers; Herman W. T. van Vlijmen; Adriaan P. IJzerman; Gerard J. P. van Westen (J. Chem. Inf. Model., 2016)

QligFEP: an automated workflow for small molecule free energy calculations in Q. - Willem Jespers; Mauricio Esguerra; Johan Åqvist; Hugo Gutiérrez-de-Terán (J. Cheminformatics, 2019)

Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. - Lindsey Burggraaff; Eelke B. Lenselink; Willem Jespers; Jesper E. van Engelen; Brandon J. Bongers; Marina Gorostiola González; Rongfang Liu; Holger H. Hoos; Herman W. T. van Vlijmen; Adriaan P. IJzerman; Gerard J. P. van Westen (J. Chem. Inf. Model., 2020)

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. - Willem Jespers; Laura H. Heitman; Adriaan P. IJzerman; Eddy Sotelo; Gerard J. P. van Westen; Johan Åqvist; Hugo Gutiérrez-de-Terán (PLoS Comput. Biol., 2021)

Papyrus: a large-scale curated dataset aimed at bioactivity predictions. - Olivier J. M. Béquignon; Brandon J. Bongers; Willem Jespers; Adriaan P. IJzerman; B. van der Water; Gerard J. P. van Westen (J. Cheminformatics, 2023)

3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors. - Marina Gorostiola González; Remco L. van den Broek; Thomas G. M. Braun; Magdalini Chatzopoulou; Willem Jespers; Adriaan P. IJzerman; Laura H. Heitman; Gerard J. P. van Westen (J. Cheminformatics, 2023)

UnCorrupt SMILES: a novel approach to de novo design. - Linde Schoenmaker; Olivier J. M. Béquignon; Willem Jespers; Gerard J. P. van Westen (J. Cheminformatics, 2023)

Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context. - Linde Schoenmaker; Enzo G. Sastrokarijo; Laura H. Heitman; Joost B. Beltman; Willem Jespers; Gerard J. P. van Westen (J. Chem. Inf. Model., 2025)