Willem Jespers

According to our database, Willem Jespers authored at least 11 papers between 2016 and 2025.

Collaborative distances:

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

2025

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

Integrating Machine Learning into Free Energy Perturbation Workflows.

Donald J. M. van Pinxteren, Willem Jespers

J. Chem. Inf. Model., 2025

Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists.

Khaled Essa, Kian Noorman van der Dussen, Yao Yao, Bente Bleijs, Natalia V. Ortiz Zacarias, Laura H. Heitman, Gerard J. P. van Westen, Willem Jespers, Daan van der Es, Martin Sícho

J. Chem. Inf. Model., 2025

In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design.

Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman

J. Chem. Inf. Model., 2025

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