Slate: A method for the superposition of flexible ligands. - J. E. J. Mills; Iwan J. P. de Esch; Tim D. J. Perkins; Philip M. Dean (J. Comput. Aided Mol. Des., 2001)

QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity. - Nikolay P. Todorov; Ian L. Alberts; Iwan J. P. de Esch; Philip M. Dean (J. Chem. Inf. Model., 2007)

Delineation of Agonist Binding to the Human Histamine H4 Receptor Using Mutational Analysis, Homology Modeling, and ab Initio Calculations. - Aldo Jongejan; Herman D. Lim; Rogier A. Smits; Iwan J. P. de Esch; Eric E. J. Haaksma; Rob Leurs (J. Chem. Inf. Model., 2008)

Virtual Fragment Screening: Discovery of Histamine H3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints. - Francesco Sirci; Enade P. Istyastono; Henry F. Vischer; Albert J. Kooistra; Saskia Nijmeijer; Martien Kuijer; Maikel Wijtmans; Raimund Mannhold; Rob Leurs; Iwan J. P. de Esch; Chris de Graaf (J. Chem. Inf. Model., 2012)

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study. - Albert J. Kooistra; Rob Leurs; Iwan J. P. de Esch; Chris de Graaf (J. Chem. Inf. Model., 2015)

Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4 Receptors. - Sabine Schultes; Albert J. Kooistra; Henry F. Vischer; Saskia Nijmeijer; Eric E. J. Haaksma; Rob Leurs; Iwan J. P. de Esch; Chris de Graaf (J. Chem. Inf. Model., 2015)

KLIFS: a structural kinase-ligand interaction database. - Albert J. Kooistra; Georgi K. Kanev; Oscar P. J. van Linden; Rob Leurs; Iwan J. P. de Esch; Chris de Graaf (Nucleic Acids Res., 2016)

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. - Ross McGuire; Stefan Verhoeven; Márton Vass; Gerrit Vriend; Iwan J. P. de Esch; Scott J. Lusher; Rob Leurs; Lars Ridder; Albert J. Kooistra; Tina Ritschel; Chris de Graaf (J. Chem. Inf. Model., 2017)

KLIFS: an overhaul after the first 5 years of supporting kinase research. - Georgi K. Kanev; Chris de Graaf; Bart A. Westerman; Iwan J. P. de Esch; Albert J. Kooistra (Nucleic Acids Res., 2021)

Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks. - Georgi K. Kanev; Yaran Zhang; Albert J. Kooistra; Andreas Bender 002; Rob Leurs; David Bailey; Thomas Würdinger; Chris de Graaf; Iwan J. P. de Esch; Bart A. Westerman (PLoS Comput. Biol., 2023)

PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands. - Icaro A. Simon; Evert J. Homan; Maikel Wijtmans; Michael Sundström; Rob Leurs; Iwan J. P. de Esch; Barbara Zarzycka (J. Chem. Inf. Model., 2023)