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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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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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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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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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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Blood‐based metabolic signatures in Alzheimer's disease by Francisca A. deLeeuw, Carel F.W. Peeters, Maartje I. Kester, Amy C. Harms, Eduard A. Struys, Thomas Hankemeier, Herman W.T. vanVlijmen, Sven J. van derLee, Cornelia M. vanDuijn, Philip Scheltens, Ayşe Demirkan, Mark A. van deWiel, Wiesje M. van derFlier, Charlotte E. Teunissen

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