E
Eelke B. Lenselink
Researcher at Leiden University
Publications - 40
Citations - 1207
Eelke B. Lenselink is an academic researcher from Leiden University. The author has contributed to research in topics: Binding site & G protein-coupled receptor. The author has an hindex of 18, co-authored 38 publications receiving 878 citations. Previous affiliations of Eelke B. Lenselink include Scripps Research Institute & University of Copenhagen.
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Journal ArticleDOI
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
Eelke B. Lenselink,Niels ten Dijke,Brandon J. Bongers,George Papadatos,George Papadatos,Herman W. T. van Vlijmen,Wojtek Kowalczyk,Adriaan P. IJzerman,Gerard J. P. van Westen +8 more
TL;DR: A standardized set to test and evaluate different machine learning algorithms in the context of multi-task learning is offered by providing the data and the protocols.
Journal ArticleDOI
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.
Eelke B. Lenselink,Julien Louvel,Anna F. Forti,Jacobus P. D. van Veldhoven,Henk de Vries,Thea Mulder-Krieger,Fiona M. McRobb,Andrea Negri,Joseph E. Goose,Robert Abel,Herman W. T. van Vlijmen,Lingle Wang,Edward Harder,Woody Sherman,Adriaan P. IJzerman,Thijs Beuming +15 more
TL;DR: A systematic characterization of the performance of free-energy perturbation (FEP) calculations to predict relative binding free energies of congeneric ligands binding to GPCR targets using a consistent protocol and no adjustable parameters is provided.
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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
Isidro Cortes-Ciriano,Qurrat Ul Ain,Vigneshwari Subramanian,Eelke B. Lenselink,Oscar Méndez-Lucio,Adriaan P. IJzerman,Gerd Wohlfahrt,Peteris Prusis,Thérèse E. Malliavin,Gerard J. P. van Westen,Andreas Bender +10 more
TL;DR: Novel developments in PCM include adding three-dimensional protein target information, application of PCM to the prediction of binding energies, and application of the concept in the fields of pharmacogenomics and toxicogenomics are focused on.
Journal ArticleDOI
Sodium Ion Binding Pocket Mutations and Adenosine A2A Receptor Function
Arnault Massink,Hugo Gutiérrez-de-Terán,Eelke B. Lenselink,Natalia V. Ortiz Zacarías,Lizi Xia,Laura H. Heitman,Vsevolod Katritch,Raymond C. Stevens,Adriaan P. IJzerman +8 more
TL;DR: The new findings suggest that the sodium ion in the allosteric binding pocket not only impacts ligand affinity but also plays a vital role in receptor signaling.
Journal ArticleDOI
Relative Binding Free Energy Calculations Applied to Protein Homology Models.
Daniel Cappel,Michelle Lynn Hall,Eelke B. Lenselink,Thijs Beuming,Jun Qi,James E. Bradner,Woody Sherman +6 more
TL;DR: This work applies a particular implementation of FEP, called FEP+, on congeneric ligand series binding to four diverse targets: a kinase (Tyk2), an epigenetic bromodomain (BRD4), a transmembrane GPCR (A2A), and a protein-protein interaction interface (BCL-2 family protein MCL-1).