Willem Jespers

According to our database, Willem Jespers authored at least 7 papers between 2016 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

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, December, 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, December, 2023

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

2021

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

2020

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

2019

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

2016

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