Willem Jespers

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 7

Top Topics

Virtual Screening

Protein Homology

Protein Tertiary Structure

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

PLoS Comput. Biol.

Publications

Linde Schoenmaker, O. J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen
UnCorrupt SMILES: a novel approach to de novo design. J. Cheminformatics 15 (1) (2023)
O. J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, B. van der Water, Gerard J. P. van Westen
Papyrus: a large-scale curated dataset aimed at bioactivity predictions. J. Cheminformatics 15 (1) (2023)
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
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors. J. Cheminformatics 15 (1) (2023)
Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLoS Comput. Biol. 17 (11) (2021)
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
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. J. Chem. Inf. Model. 60 (9) (2020)
Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
QligFEP: an automated workflow for small molecule free energy calculations in Q. J. Cheminformatics 11 (1) (2019)
Eelke B. Lenselink, Willem Jespers, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. J. Chem. Inf. Model. 56 (10) (2016)