Eelke B. Lenselink

16 papers Journal 16

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data. J. Chem. Inf. Model. Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera
2023	J	`jnl`	Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells. J. Chem. Inf. Model. Olivier J. M. Béquignon, José Carlos Gómez-Tamayo, Eelke B. Lenselink, Steven Wink, Steven Hiemstra, Chi Chung Lam, Domenico Gadaleta, Alessandra Roncaglioni, Ulf Norinder, Bob van de Water, Manuel Pastor, Gerard J. P. van Westen
2023	J	`jnl`	Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. J. Chem. Inf. Model. Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
2023	J	`jnl`	Large-Scale Modeling of Sparse Protein Kinase Activity Data. J. Chem. Inf. Model. Sohvi Luukkonen, Erik Meijer, Giovanni Tricarico, Johan Hofmans, Pieter F. W. Stouten, Gerard J. P. van Westen, Eelke B. Lenselink
2021	J	`jnl`	Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge. J. Comput. Aided Mol. Des. Eelke B. Lenselink, Pieter F. W. Stouten
2020	J	`jnl`	Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation. J. Chem. Inf. Model. Francesca Deflorian, Laura Pérez-Benito, Eelke B. Lenselink, Miles Congreve, Herman W. T. van Vlijmen, Jonathan S. Mason, Chris de Graaf, Gary Tresadern
2020	J	`jnl`	Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. J. Chem. Inf. Model. 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
2019	J	`jnl`	Application of portfolio optimization to drug discovery. Inf. Sci. Iryna Yevseyeva, Eelke B. Lenselink, Alice de Vries, Adriaan P. IJzerman, André H. Deutz, Michael T. M. Emmerich
2019	J	`jnl`	Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes. J. Chem. Inf. Model. Antonius P. A. Janssen, Sebastian H. Grimm, Ruud H. M. Wijdeven, Eelke B. Lenselink, Jacques Neefjes, Constant A. A. van Boeckel, Gerard J. P. van Westen, Mario van der Stelt
2017	J	`jnl`	Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set. J. Cheminformatics Eelke B. Lenselink, Niels ten Dijke, Brandon J. Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, Gerard J. P. van Westen
2016	J	`jnl`	In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor. J. Comput. Aided Mol. Des. Eelke B. Lenselink, Thijs Beuming, Corine van Veen, Arnault Massink, Woody Sherman, Herman W. T. van Vlijmen, Adriaan P. IJzerman
2016	J	`jnl`	Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. J. Chem. Inf. Model. Eelke B. Lenselink, Willem Jespers, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
2016	J	`jnl`	Relative Binding Free Energy Calculations Applied to Protein Homology Models. J. Chem. Inf. Model. Daniel Cappel, Michelle Lynn Hall, Eelke B. Lenselink, Thijs Beuming, Jun Qi, James Bradner, Woody Sherman
2015	J	`jnl`	Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling. BMC Bioinform. Isidro Cortes-Ciriano, Gerard J. P. van Westen, Daniel S. Murrell, Eelke B. Lenselink, Andreas Bender, Therese E. Malliavin
2014	J	`jnl`	Proteochemometric modeling in a Bayesian framework. J. Cheminformatics Isidro Cortes-Ciriano, Gerard J. P. van Westen, Eelke B. Lenselink, Daniel S. Murrell, Andreas Bender, Thérèse E. Malliavin
2014	J	`jnl`	Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A J. Chem. Inf. Model. Eelke B. Lenselink, Thijs Beuming, Woody Sherman, Herman W. T. van Vlijmen, Adriaan P. IJzerman