Search Results - "Wegner, Jörg Kurt"

Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery by 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

“…In both academia and the pharmaceutical industry, large-scale assays for drug discovery are expensive and often impractical, particularly for the increasingly…”
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Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV‑1 Protease Inhibitors (II) by Hohlfeld, Konrad, Wegner, Jörg Kurt, Kesteleyn, Bart, Linclau, Bruno, Unge, Johan

“…A series of darunavir analogues featuring a substituted bis-THF ring as P2 ligand have been synthesized and evaluated. Very high affinity protease inhibitors…”
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A geometric deep learning approach to predict binding conformations of bioactive molecules by Méndez-Lucio, Oscar, Ahmad, Mazen, del Rio-Chanona, Ehecatl Antonio, Wegner, Jörg Kurt

“…Understanding the interactions formed between a ligand and its molecular target is key to guiding the optimization of molecules. Different experimental and…”
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Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV-1 Protease Inhibitors by Hohlfeld, Konrad, Tomassi, Cyrille, Wegner, Jörg Kurt, Kesteleyn, Bart, Linclau, Bruno

“…A series of darunavir analogues featuring a substituted bis-THF ring as P2 ligand have been synthesized and evaluated. High affinity protease inhibitors (PIs)…”
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Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell lines by 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.

“…Phenomic profiles are high-dimensional sets of readouts that can comprehensively capture the biological impact of chemical and genetic perturbations in…”
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Scaling machine learning for target prediction in drug discovery using Apache Spark by Harnie, Dries, Saey, Mathijs, Vapirev, Alexander E., Wegner, Jörg Kurt, Gedich, Andrey, Steijaert, Marvin, Ceulemans, Hugo, Wuyts, Roel, De Meuter, Wolfgang

“…In the context of drug discovery, a key problem is the identification of candidate molecules that affect proteins associated with diseases. Inside Janssen…”
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On failure modes in molecule generation and optimization by Renz, Philipp, Van Rompaey, Dries, Wegner, Jörg Kurt, Hochreiter, Sepp, Klambauer, Günter

“…There has been a wave of generative models for molecules triggered by advances in the field of Deep Learning. These generative models are often used to…”
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Scaling Machine Learning for Target Prediction in Drug Discovery using Apache Spark by Harnie, Dries, Vapirev, Alexander E., Wegner, Jorg Kurt, Gedich, Andrey, Steijaert, Marvin, Wuyts, Roel, De Meuter, Wolfgang

“…In the context of drug discovery, a key problem is the identification of candidate molecules that affect proteins associated with diseases. Inside Janssen…”
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Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling by Fallani, Alessio, Nugmanov, Ramil, Arjona-Medina, Jose, Wegner, Jörg Kurt, Tkatchenko, Alexandre, Chernichenko, Kostiantyn

“…We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution,…”
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