High-Throughput Gene Expression Profiles to Define Drug Similarity and Predict Compound Activity
De Wolf, Hans, Cougnaud, Laure, Van Hoorde, Kirsten, De Bondt, An, Wegner, Joerg K, Ceulemans, Hugo, Göhlmann, Hinrich
Published in Assay and drug development technologies (01.04.2018)
Published in Assay and drug development technologies (01.04.2018)
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Industry-scale application and evaluation of deep learning for drug target prediction
Sturm, Noé, Mayr, Andreas, Le Van, Thanh, Chupakhin, Vladimir, Ceulemans, Hugo, Wegner, Joerg, Golib-Dzib, Jose-Felipe, Jeliazkova, Nina, Vandriessche, Yves, Böhm, Stanislav, Cima, Vojtech, Martinovic, Jan, Greene, Nigel, Vander Aa, Tom, Ashby, Thomas J., Hochreiter, Sepp, Engkvist, Ola, Klambauer, Günter, Chen, Hongming
Published in Journal of cheminformatics (19.04.2020)
Published in Journal of cheminformatics (19.04.2020)
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Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space
van der Horst, Eelke, Peironcely, Julio E, van Westen, Gerard J P, van den Hoven, Olaf O, Galloway, Warren R J D, Spring, David R, Wegner, Joerg K, van Vlijmen, Herman W T, Ijzerman, Ad P, Overington, John P, Bender, Andreas
Published in Current topics in medicinal chemistry (01.08.2011)
Published in Current topics in medicinal chemistry (01.08.2011)
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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Medrano Sandonas, Leonardo, Van Rompaey, Dries, Fallani, Alessio, Hilfiker, Mathias, Hahn, David, Perez-Benito, Laura, Verhoeven, Jonas, Tresadern, Gary, Kurt Wegner, Joerg, Ceulemans, Hugo, Tkatchenko, Alexandre
Published in Scientific data (07.07.2024)
Published in Scientific data (07.07.2024)
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A Symbolic Regression Model for the Prediction of Drug Binding to Human Liver Microsomes
Van Rompaey, Dries, Morrison, Denise, Van Den Bergh, An, Wegner, Joerg Kurt
Published in Molecular pharmaceutics (01.05.2023)
Published in Molecular pharmaceutics (01.05.2023)
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Fast semi-supervised discriminant analysis for binary classification of large data sets
Tavernier, Joris, Simm, Jaak, Meerbergen, Karl, Wegner, Joerg Kurt, Ceulemans, Hugo, Moreau, Yves
Published in Pattern recognition (01.07.2019)
Published in Pattern recognition (01.07.2019)
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Climate and carbon cycle changes from 1850 to 2100 in MPI‐ESM simulations for the Coupled Model Intercomparison Project phase 5
Giorgetta, Marco A., Jungclaus, Johann, Reick, Christian H., Legutke, Stephanie, Bader, Jürgen, Böttinger, Michael, Brovkin, Victor, Crueger, Traute, Esch, Monika, Fieg, Kerstin, Glushak, Ksenia, Gayler, Veronika, Haak, Helmuth, Hollweg, Heinz‐Dieter, Ilyina, Tatiana, Kinne, Stefan, Kornblueh, Luis, Matei, Daniela, Mauritsen, Thorsten, Mikolajewicz, Uwe, Mueller, Wolfgang, Notz, Dirk, Pithan, Felix, Raddatz, Thomas, Rast, Sebastian, Redler, Rene, Roeckner, Erich, Schmidt, Hauke, Schnur, Reiner, Segschneider, Joachim, Six, Katharina D., Stockhause, Martina, Timmreck, Claudia, Wegner, Jörg, Widmann, Heinrich, Wieners, Karl‐H., Claussen, Martin, Marotzke, Jochem, Stevens, Bjorn
Published in Journal of advances in modeling earth systems (01.07.2013)
Published in Journal of advances in modeling earth systems (01.07.2013)
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Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies
Lin, Arkadii, Dyubankova, Natalia, Madzhidov, Timur I., Nugmanov, Ramil I., Verhoeven, Jonas, Gimadiev, Timur R., Afonina, Valentina A., Ibragimova, Zarina, Rakhimbekova, Assima, Sidorov, Pavel, Gedich, Andrei, Suleymanov, Rail, Mukhametgaleev, Ravil, Wegner, Joerg, Ceulemans, Hugo, Varnek, Alexandre
Published in Molecular informatics (01.04.2022)
Published in Molecular informatics (01.04.2022)
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Reaction Data Curation I: Chemical Structures and Transformations Standardization
Gimadiev, Timur R., Lin, Arkadii, Afonina, Valentina A., Batyrshin, Dinar, Nugmanov, Ramil I., Akhmetshin, Tagir, Sidorov, Pavel, Duybankova, Natalia, Verhoeven, Jonas, Wegner, Joerg, Ceulemans, Hugo, Gedich, Andrey, Madzhidov, Timur I., Varnek, Alexandre
Published in Molecular informatics (01.12.2021)
Published in Molecular informatics (01.12.2021)
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Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
van Westen, Gerard JP, Swier, Remco F, Cortes-Ciriano, Isidro, Wegner, Jörg K, Overington, John P, IJzerman, Adriaan P, van Vlijmen, Herman WT, Bender, Andreas
Published in Journal of cheminformatics (24.09.2013)
Published in Journal of cheminformatics (24.09.2013)
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ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models
Hartgers, Aline, Nugmanov, Ramil, Chernichenko, Kostiantyn, Wegner, Joerg Kurt
Year of Publication 30.01.2024
Year of Publication 30.01.2024
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Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data
van Westen, Gerard J. P, van den Hoven, Olaf O, van der Pijl, Rianne, Mulder-Krieger, Thea, de Vries, Henk, Wegner, Jörg K, IJzerman, Adriaan P, van Vlijmen, Herman W. T, Bender, Andreas
Published in Journal of medicinal chemistry (23.08.2012)
Published in Journal of medicinal chemistry (23.08.2012)
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Fast semi-supervised discriminant analysis for binary classification of large data-sets
Tavernier, Joris, Simm, Jaak, Meerbergen, Karl, Wegner, Joerg Kurt, Ceulemans, Hugo, Moreau, Yves
Published in arXiv.org (01.03.2018)
Published in arXiv.org (01.03.2018)
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