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Journal of Medicinal Chemistry|April 22, 2015
Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV-1 Protease Inhibitors (II)Konrad Hohlfeld, Jörg Kurt Wegner, Bart Kesteleyn, et al.ACS Medicinal Chemistry Letters|June 6, 2014
Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV-1 Protease InhibitorsKonrad Hohlfeld, Cyrille Tomassi, Jörg Kurt Wegner, et al.Drug Discovery Today. Technologies|January 2, 2021
On failure modes in molecule generation and optimizationPhilipp Renz, Dries Van Rompaey, Jörg Kurt Wegner, et al.Journal of Cheminformatics|February 27, 2025
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modelingAlessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, et al.Journal of Chemical Information and Modeling|October 16, 2025
MolAgent: Biomolecular Property Estimation in the Agentic EraJose Carlos Gómez-Tamayo, Joris Tavernier, Roy Aerts, et al.Journal of Medicinal Chemistry|December 12, 2024
Toward Dose Prediction at Point of DesignDries Van Rompaey, Siladitya Ray Chaudhuri, Mazen Ahmad, et al.Cell Chemical Biology|March 6, 2018
Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug DiscoveryJaak Simm, Günter Klambauer, Adam Arany, et al.Scientific Reports|August 9, 2020
Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell linesMichael J Cox, Steffen Jaensch, Jelle Van de Waeter, et al.Pageof 1