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

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KLIFS: an overhaul after the first 5 years of supporting kinase research von Kanev, Georgi K, de Graaf, Chris, Westerman, Bart A, de Esch, Iwan J P, Kooistra, Albert J

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Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (Cyrene TM ) von Dekker, Tom, Harteveld, Jaap W, Wágner, Gábor, de Vries, Max C M, Custers, Hans, van de Stolpe, Andrea C, de Esch, Iwan J P, Wijtmans, Maikel

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Development of a Selective ESI-MS Derivatization Reagent: Synthesis and Optimization for the Analysis of Aldehydes in Biological Mixtures von Eggink, Mark, Wijtmans, Maikel, Ekkebus, Reggy, Lingeman, Henk, Esch, Iwan J. P. de, Kool, Jeroen, Niessen, Wilfried M. A, Irth, Hubertus

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Pentameric ligand-gated ion channel ELIC is activated by GABA and modulated by benzodiazepines von Spurny, Radovan, Ramerstorfer, Joachim, Price, Kerry, Brams, Marijke, Ernst, Margot, Nury, Hugues, Verheij, Mark, Legrand, Pierre, Bertrand, Daniel, Bertrand, Sonia, Dougherty, Dennis A, de Esch, Iwan J. P, Corringer, Pierre-Jean, Sieghart, Werner, Lummis, Sarah C. R, Ulens, Chris

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Photoswitching the Efficacy of a Small‐Molecule Ligand for a Peptidergic GPCR: from Antagonism to Agonism von Gómez‐Santacana, Xavier, de Munnik, Sabrina M., Vijayachandran, Prashanna, Da Costa Pereira, Daniel, Bebelman, Jan Paul M., de Esch, Iwan J. P., Vischer, Henry F., Wijtmans, Maikel, Leurs, Rob

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Fragment-to-Lead Medicinal Chemistry Publications in 2020 von de Esch, Iwan J. P, Erlanson, Daniel A, Jahnke, Wolfgang, Johnson, Christopher N, Walsh, Louise

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Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor von FitzGerald, Edward A, Butko, Margaret T, Boronat, Pierre, Cederfelt, Daniela, Abramsson, Mia, Ludviksdottir, Hildur, van Muijlwijk-Koezen, Jacqueline E, de Esch, Iwan J. P, Dobritzsch, Doreen, Young, Tracy, Danielson, U. Helena

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Fragment-to-Lead Medicinal Chemistry Publications in 2018 von Erlanson, Daniel A, de Esch, Iwan J. P, Jahnke, Wolfgang, Johnson, Christopher N, Mortenson, Paul N

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KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space von van Linden, Oscar P. J., Kooistra, Albert J., Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chris

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Structural Analysis of Chemokine Receptor–Ligand Interactions von Arimont, Marta, Sun, Shan-Liang, Leurs, Rob, Smit, Martine, de Esch, Iwan J. P, de Graaf, Chris

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To Target or Not to Target Schistosoma mansoni Cyclic Nucleotide Phosphodiesterase 4A? von Zheng, Yang, Schroeder, Susanne, Kanev, Georgi K, Botros, Sanaa S, William, Samia, Sabra, Abdel-Nasser A, Maes, Louis, Caljon, Guy, Gil, Carmen, Martinez, Ana, Salado, Irene G, Augustyns, Koen, Edink, Ewald, Sijm, Maarten, de Heuvel, Erik, de Esch, Iwan J P, van der Meer, Tiffany, Siderius, Marco, Sterk, Geert Jan, Brown, David, Leurs, Rob

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

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Escape from planarity in fragment-based drug discovery: A synthetic strategy analysis of synthetic 3D fragment libraries von Klein, Hanna F., Hamilton, David J., de Esch, Iwan J.P., Wijtmans, Maikel, O'Brien, Peter

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Fragment-to-Lead Medicinal Chemistry Publications in 2019 von Jahnke, Wolfgang, Erlanson, Daniel A, de Esch, Iwan J. P, Johnson, Christopher N, Mortenson, Paul N, Ochi, Yuji, Urushima, Tatsuya

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3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery von Kooistra, Albert J., Vass, Márton, McGuire, Ross, Leurs, Rob, de Esch, Iwan J. P., Vriend, Gert, Verhoeven, Stefan, de Graaf, Chris

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Aminergic GPCR–Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data von Vass, Márton, Podlewska, Sabina, de Esch, Iwan J. P, Bojarski, Andrzej J, Leurs, Rob, Kooistra, Albert J, de Graaf, Chris

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Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis von Edink, Ewald, Rucktooa, Prakash, Retra, Kim, Akdemir, Atilla, Nahar, Tariq, Zuiderveld, Obbe, van Elk, René, Janssen, Elwin, van Nierop, Pim, van Muijlwijk-Koezen, Jacqueline, Smit, August B, Sixma, Titia K, Leurs, Rob, de Esch, Iwan J. P

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Bromo-Cyclobutenaminones as New Covalent UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Inhibitors von Hamilton, David J., Abranyi-Balogh, Peter, Keeley, Aaron, Petri, Laszlo, Hrast, Martina, Imre, Timea, Wijtmans, Maikel, Gobec, Stanislav, de Esch, Iwan J. P., Keseru, Gyorgy Miklos

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PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design von Jansen, Chimed, Kooistra, Albert J, Kanev, Georgi K, Leurs, Rob, de Esch, Iwan J. P, de Graaf, Chris

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