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ORCIDIwan J. P. de Esch
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Journal Articles
- 2023
[j11]Icaro A. Simon
, Evert J. Homan, Maikel Wijtmans, Michael Sundström, Rob Leurs, Iwan J. P. de Esch, Barbara Zarzycka:
PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands. J. Chem. Inf. Model. 63(21): 6696-6705 (2023)- [j10]Georgi K. Kanev, Yaran Zhang, Albert J. Kooistra, Andreas Bender, Rob Leurs, David Bailey, Thomas Würdinger, Chris de Graaf, Iwan J. P. de Esch, Bart A. Westerman:
Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks. PLoS Comput. Biol. 19(9) (2023) - 2021
- [j9]Georgi K. Kanev, Chris de Graaf, Bart A. Westerman, Iwan J. P. de Esch, Albert J. Kooistra:
KLIFS: an overhaul after the first 5 years of supporting kinase research. Nucleic Acids Res. 49(Database-Issue): D562-D569 (2021) - 2017
- [j8]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:
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. J. Chem. Inf. Model. 57(2): 115-121 (2017) - 2016
- [j7]Albert J. Kooistra, Georgi K. Kanev, Oscar P. J. van Linden, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf:
KLIFS: a structural kinase-ligand interaction database. Nucleic Acids Res. 44(Database-Issue): 365-371 (2016) - 2015
- [j6]Sabine Schultes, Albert J. Kooistra, Henry F. Vischer, Saskia Nijmeijer, Eric E. J. Haaksma, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf:
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4 Receptors. J. Chem. Inf. Model. 55(5): 1030-1044 (2015) - [j5]Albert J. Kooistra, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf:
Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study. J. Chem. Inf. Model. 55(5): 1045-1061 (2015) - 2012
- [j4]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:
Virtual Fragment Screening: Discovery of Histamine H3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints. J. Chem. Inf. Model. 52(12): 3308-3324 (2012) - 2008
- [j3]Aldo Jongejan, Herman D. Lim, Rogier A. Smits, Iwan J. P. de Esch, Eric E. J. Haaksma, Rob Leurs:
Delineation of Agonist Binding to the Human Histamine H4 Receptor Using Mutational Analysis, Homology Modeling, and ab Initio Calculations. J. Chem. Inf. Model. 48(7): 1455-1463 (2008) - 2007
- [j2]Nikolay P. Todorov, Ian L. Alberts, Iwan J. P. de Esch, Philip M. Dean:
QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity. J. Chem. Inf. Model. 47(3): 1007-1020 (2007) - 2001
- [j1]J. E. J. Mills, Iwan J. P. de Esch, Tim D. J. Perkins, Philip M. Dean:
Slate: A method for the superposition of flexible ligands. J. Comput. Aided Mol. Des. 15(1): 81-96 (2001)
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