Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery von Simm, Jaak, Klambauer, Günter, Arany, Adam, Steijaert, Marvin, Wegner, Jörg Kurt, Gustin, Emmanuel, Chupakhin, Vladimir, Chong, Yolanda T., Vialard, Jorge, Buijnsters, Peter, Velter, Ingrid, Vapirev, Alexander, Singh, Shantanu, Carpenter, Anne E., Wuyts, Roel, Hochreiter, Sepp, Moreau, Yves, Ceulemans, Hugo

Volltext

Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV‑1 Protease Inhibitors (II) von Hohlfeld, Konrad, Wegner, Jörg Kurt, Kesteleyn, Bart, Linclau, Bruno, Unge, Johan

Volltext

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules von 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

Volltext

A geometric deep learning approach to predict binding conformations of bioactive molecules von Méndez-Lucio, Oscar, Ahmad, Mazen, del Rio-Chanona, Ehecatl Antonio, Wegner, Jörg Kurt

Volltext

Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell lines von Cox, Michael J., Jaensch, Steffen, Van de Waeter, Jelle, Cougnaud, Laure, Seynaeve, Daan, Benalla, Soulaiman, Koo, Seong Joo, Van Den Wyngaert, Ilse, Neefs, Jean-Marc, Malkov, Dmitry, Bittremieux, Mart, Steemans, Margino, Peeters, Pieter J., Wegner, Jörg Kurt, Ceulemans, Hugo, Gustin, Emmanuel, Chong, Yolanda T., Göhlmann, Hinrich W. H.

Volltext

Scaling machine learning for target prediction in drug discovery using Apache Spark von Harnie, Dries, Saey, Mathijs, Vapirev, Alexander E., Wegner, Jörg Kurt, Gedich, Andrey, Steijaert, Marvin, Ceulemans, Hugo, Wuyts, Roel, De Meuter, Wolfgang

Volltext

Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV-1 Protease Inhibitors von Hohlfeld, Konrad, Tomassi, Cyrille, Wegner, Jörg Kurt, Kesteleyn, Bart, Linclau, Bruno

Volltext

Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task von Nugmanov, Ramil, Dyubankova, Natalia, Gedich, Andrey, Wegner, Joerg Kurt

Volltext

A Symbolic Regression Model for the Prediction of Drug Binding to Human Liver Microsomes von Van Rompaey, Dries, Morrison, Denise, Van Den Bergh, An, Wegner, Joerg Kurt

Volltext

Fast semi-supervised discriminant analysis for binary classification of large data sets von Tavernier, Joris, Simm, Jaak, Meerbergen, Karl, Wegner, Joerg Kurt, Ceulemans, Hugo, Moreau, Yves

Volltext

Toward Dose Prediction at Point of Design von Van Rompaey, Dries, Ray Chaudhuri, Siladitya, Ahmad, Mazen, Cisar, Justin, Van Den Bergh, An, Ash, Jeremy, Wu, Zhe, Bryan, Marian C, Edwards, James P, DesJarlais, Renee, Wegner, Jörg Kurt, Ceulemans, Hugo, Mitra, Kaushik, Polidori, David

Volltext

Fast semi-supervised discriminant analysis for binary classification of large data sets von Tavernier, Joris, Simm, Jaak, Meerbergen, Karl, Wegner, Joerg Kurt, Ceulemans, Hugo, Moreau, Yves

Volltext

On failure modes in molecule generation and optimization von Renz, Philipp, Van Rompaey, Dries, Wegner, Jörg Kurt, Hochreiter, Sepp, Klambauer, Günter

Volltext

Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery von Simm, Jaak, Klambauer, Guenter, Arany, Adam, Steijaert, Marvin, Wegner, Jorg Kurt, Gustin, Emmanuel, Chupakhin, Vladimir, Chong, Yolanda T, Vialard, Jorge, Buijnsters, Peter, Velter, Ingrid, Vapirev, Alexander, Singh, Shantanu, Carpenter, Anne E, Wuyts, Roel, Hochreiter, Sepp, Moreau, Yves, Ceulemans, Hugo

Volltext

Graph von Uli Fechner, Olaf Wolkenhauer, Jörg Kurt Wegner, Gernot Frenking

Volltext bestellen

ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models von Hartgers, Aline, Nugmanov, Ramil, Chernichenko, Kostiantyn, Wegner, Joerg Kurt

Volltext bestellen

Chi-Quadrat-Tests von Olaf Wolkenhauer, Jörg Kurt Wegner

Volltext bestellen

Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling von Fallani, Alessio, Nugmanov, Ramil, Arjona-Medina, Jose, Wegner, Jörg Kurt, Tkatchenko, Alexandre, Chernichenko, Kostiantyn

Volltext bestellen

Bias-Varianz-Dilemma von Jörg Kurt Wegner

Volltext bestellen

Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules von Medrano Sandonas, Leonardo

Volltext bestellen