A multiple classifier system identifies novel cannabinoid CB2 receptor ligands. - David Ruano-Ordás; Lindsey Burggraaff; Rongfang Liu; Cas van der Horst; Laura H. Heitman; Michael T. M. Emmerich; José Ramón Méndez 001; Iryna Yevseyeva; Gerard J. P. van Westen (J. Cheminformatics, 2019)

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)

Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors. - Brandon J. Bongers; Huub J. Sijben; Peter B. R. Hartog; Andrey Tarnovskiy; Adriaan P. IJzerman; Laura H. Heitman; Gerard J. P. van Westen (J. Chem. Inf. Model., 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)

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)