Quantitative prediction of selectivity between the A1 and A2A adenosine receptors by Lindsey Burggraaff, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

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DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning by Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

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Lymphoblast-derived hiPS cell lines generated from four individuals of a family of genetically unrelated parents and their female monozygotic twins by Marga J Bouma, Christian Freund, Adriaan P IJzerman, Dorret I Boomsma, Christine L Mummery, Karine Raymond

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MPP⁺-Induced Changes in Cellular Impedance as a Measure for Organic Cation Transporter (SLC22A1-3) Activity and Inhibition by Tamara A. M. Mocking, Hubert J. Sijben, Yimé W. Vermeulen, Adriaan P. IJzerman, Laura H. Heitman

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An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor by Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

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DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology by Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen

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Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data. by Gerard J P van Westen, Alwin Hendriks, Jörg K Wegner, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender

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Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities by Marina Gorostiola González, Pepijn R. J. Rakers, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

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Cancer-Related Somatic Mutations in Transmembrane Helices Alter Adenosine A1 Receptor Pharmacology by Xuesong Wang, Willem Jespers, Kim A. N. Wolff, Jill Buytelaar, Adriaan P. IJzerman, Gerard J. P. van Westen, Laura H. Heitman

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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. by Willem Jespers, Laura H Heitman, Adriaan P IJzerman, Eddy Sotelo, Gerard J P van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán

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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set by Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, Gerard J. P. van Westen

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Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling by Lindsey Burggraaff, Paul Oranje, Robin Gouka, Pieter van der Pijl, Marian Geldof, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

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A new hERG allosteric modulator rescues genetic and drug‐induced long‐QT syndrome phenotypes in cardiomyocytes from isogenic pairs of patient induced pluripotent stem cells by Luca Sala, Zhiyi Yu, Dorien Ward‐van Oostwaard, Jacobus PD vanVeldhoven, Alessandra Moretti, Karl‐Ludwig Laugwitz, Christine L Mummery, Adriaan P IJzerman, Milena Bellin

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Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development. by Gerard J P van Westen, Jörg K Wegner, Peggy Geluykens, Leen Kwanten, Inge Vereycken, Anik Peeters, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender

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Rollover Cyclometalation vs Nitrogen Coordination in Tetrapyridyl Anticancer Gold(III) Complexes: Effect on Protein Interaction and Toxicity by Xue-Quan Zhou, Imma Carbo-Bague, Maxime A. Siegler, Jonathan Hilgendorf, Uttara Basu, Ingo Ott, Rongfang Liu, Liyan Zhang, Vadde Ramu, Adriaan P. IJzerman, Sylvestre Bonnet

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3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors by Marina Gorostiola González, Remco L. van den Broek, Thomas G. M. Braun, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

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Molecular insights into disease-associated glutamate transporter (EAAT1 / SLC1A3) variants using in silico and in vitro approaches by Marina Gorostiola González, Marina Gorostiola González, Hubert J. Sijben, Laura Dall’ Acqua, Rongfang Liu, Adriaan P. IJzerman, Laura H. Heitman, Laura H. Heitman, Gerard J. P. van Westen

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Impedance-Based Phenotypic Readout of Transporter Function: A Case for Glutamate Transporters by Hubert J. Sijben, Laura Dall’ Acqua, Rongfang Liu, Abigail Jarret, Eirini Christodoulaki, Svenja Onstein, Gernot Wolf, Simone J. Verburgt, Sylvia E. Le Dévédec, Tabea Wiedmer, Giulio Superti-Furga, Adriaan P. IJzerman, Laura H. Heitman, Laura H. Heitman

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Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation by Eelke B. Lenselink, Julien Louvel, Anna F. Forti, Jacobus P. D. van Veldhoven, Henk de Vries, Thea Mulder-Krieger, Fiona M. McRobb, Ana Negri, Joseph Goose, Robert Abel, Herman W. T. van Vlijmen, Lingle Wang, Edward Harder, Woody Sherman, Adriaan P. IJzerman, Thijs Beuming

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A novel CCR2 antagonist inhibits atherogenesis in apoE deficient mice by achieving high receptor occupancy by Ilze Bot, Natalia V. Ortiz Zacarías, Wilhelmus E. A. de Witte, Henk de Vries, Peter J. van Santbrink, Daniël van der Velden, Mara J. Kröner, Dirk-Jan van der Berg, Dean Stamos, Elizabeth C. M. de Lange, Johan Kuiper, Adriaan P. IJzerman, Laura H. Heitman

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