Proteochemometric modeling in a Bayesian framework. - Isidro Cortes-Ciriano; Gerard J. P. van Westen; Eelke B. Lenselink; Daniel S. Murrell; Andreas Bender 002; Thérèse E. Malliavin (J. Cheminformatics, 2014)

Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor. - Eelke B. Lenselink; Thijs Beuming; Woody Sherman; Herman W. T. van Vlijmen; Adriaan P. IJzerman (J. Chem. Inf. Model., 2014)

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling. - Isidro Cortes-Ciriano; Gerard J. P. van Westen; Daniel S. Murrell; Eelke B. Lenselink; Andreas Bender 002; Therese E. Malliavin (BMC Bioinform., 2015)

In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor. - Eelke B. Lenselink; Thijs Beuming; Corine van Veen; Arnault Massink; Woody Sherman; Herman W. T. van Vlijmen; Adriaan P. IJzerman (J. Comput. Aided Mol. Des., 2016)

Relative Binding Free Energy Calculations Applied to Protein Homology Models. - Daniel Cappel; Michelle Lynn Hall; Eelke B. Lenselink; Thijs Beuming; Jun Qi; James Bradner; Woody Sherman (J. Chem. Inf. Model., 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)

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; Herman W. T. van Vlijmen; Wojtek Kowalczyk; Adriaan P. IJzerman; Gerard J. P. van Westen (J. Cheminformatics, 2017)

Application of portfolio optimization to drug discovery. - Iryna Yevseyeva; Eelke B. Lenselink; Alice de Vries; Adriaan P. IJzerman; André H. Deutz; Michael T. M. Emmerich (Inf. Sci., 2019)

Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes. - 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 (J. Chem. Inf. Model., 2019)

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)

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation. - Francesca Deflorian; Laura Pérez-Benito; Eelke B. Lenselink; Miles Congreve; Herman W. T. van Vlijmen; Jonathan S. Mason; Chris de Graaf; Gary Tresadern (J. Chem. Inf. Model., 2020)

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge. - Eelke B. Lenselink; Pieter F. W. Stouten (J. Comput. Aided Mol. Des., 2021)

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. - 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 (J. Chem. Inf. Model., 2023)

Large-Scale Modeling of Sparse Protein Kinase Activity Data. - Sohvi Luukkonen; Erik Meijer 004; Giovanni Tricarico; Johan Hofmans; Pieter F. W. Stouten; Gerard J. P. van Westen; Eelke B. Lenselink (J. Chem. Inf. Model., 2023)

Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells. - Olivier J. M. Béquignon; Jose C. 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 (J. Chem. Inf. Model., 2023)