PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands.

Rob Leurs

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. 6696-6705 2023 November 63 J. Chem. Inf. Model. 21 https://doi.org/10.1021/acs.jcim.3c01050 db/journals/jcisd/jcisd63.html#SimonHWSLEZ23

Georgi K. Kanev Yaran Zhang Albert J. Kooistra Andreas Bender 0002 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. 2023 19 PLoS Comput. Biol. 9 https://doi.org/10.1371/journal.pcbi.1011301 db/journals/ploscb/ploscb19.html#KanevZKBLBWGEW23

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. 115-121 2017 57 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.6b00686 https://www.wikidata.org/entity/Q34550084 db/journals/jcisd/jcisd57.html#McGuireVVVELLRK17

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. 365-371 2016 44 Nucleic Acids Res. Database-Issue https://doi.org/10.1093/nar/gkv1082 https://www.wikidata.org/entity/Q40397851 db/journals/nar/nar44.html#KooistraKLLEG16

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. 1030-1044 2015 55 J. Chem. Inf. Model. 5 https://doi.org/10.1021/ci500694c https://www.wikidata.org/entity/Q41149810 db/journals/jcisd/jcisd55.html#SchultesKVNHLEG15

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. 1045-1061 2015 55 J. Chem. Inf. Model. 5 https://doi.org/10.1021/acs.jcim.5b00066 https://www.wikidata.org/entity/Q56991400 db/journals/jcisd/jcisd55.html#KooistraLEG15

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. 3308-3324 2012 52 J. Chem. Inf. Model. 12 https://doi.org/10.1021/ci3004094 https://www.wikidata.org/entity/Q56991411 db/journals/jcisd/jcisd52.html#SirciIVKNKWMLEG12

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. 1455-1463 2008 48 J. Chem. Inf. Model. 7 https://doi.org/10.1021/ci700474a https://www.wikidata.org/entity/Q39972386 db/journals/jcisd/jcisd48.html#JongejanLSEHL08

Antonius ter Laak Hendrik Timmerman Rob Leurs Paul H. J. Nederkoorn Martine J. Smit Gabriëlle M. Donné-Op den Kelder Modelling and mutation studies on the histamine H1-receptor agonist binding site reveal different binding modes for H1-agonists: Asp116 (TM3) has a constitutive role in receptor stimulation. 319-330 1995 9 J. Comput. Aided Mol. Des. 4 db/journals/jcamd/jcamd9.html#LaakTLNSK95 https://doi.org/10.1007/BF00125173 https://www.wikidata.org/entity/Q70790871

David Bailey Andreas Bender 0002 Iwan J. P. de Esch Chris de Graaf Eric E. J. Haaksma Evert J. Homan Enade P. Istyastono Aldo Jongejan Georgi K. Kanev Gabriëlle M. Donné-Op den Kelder Albert J. Kooistra Martien Kuijer Antonius ter Laak Herman D. Lim Oscar P. J. van Linden Scott J. Lusher Raimund Mannhold Ross McGuire Paul H. J. Nederkoorn Saskia Nijmeijer Lars Ridder Tina Ritschel Sabine Schultes Icaro A. Simon Francesco Sirci Martine J. Smit Rogier A. Smits Michael Sundström Henk TimmermanHendrik Timmerman Márton Vass Stefan Verhoeven Henry F. Vischer Gert VriendGerrit Vriend Bart A. Westerman Maikel Wijtmans Thomas Würdinger Barbara Zarzycka Yaran Zhang