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Molecular Informatics|January 30, 2024
The macrocycle inhibitor landscape of SLC-transporterNejra Granulo, Sergey Sosnin, Daniela Digles, et al.Chemical Research in Toxicology|July 6, 2023
Predicting the Mitochondrial Toxicity of Small Molecules: Insights from Mechanistic Assays and Cell Painting DataMarina Garcia de Lomana, Paula Andrea Marin Zapata, Floriane MontanariMolecules (Basel, Switzerland)|December 28, 2019
Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional NetworksFloriane Montanari, Lara Kuhnke, Antonius Ter Laak, et al.Chemical Research in Toxicology|April 20, 2025
Data Exploration for Target Predictions Using Proprietary and Publicly Available Data SetsAljoša Smajić, Thomas Steger-Hartmann, Gerhard F Ecker, et al.Molecular Pharmaceutics|April 27, 2022
Evaluation of the Success of High-Throughput Physiologically Based Pharmacokinetic (HT-PBPK) Modeling Predictions to Inform Early Drug DiscoveryDoha Naga, Neil Parrott, Gerhard F Ecker, et al.RSC Medicinal Chemistry|June 4, 2021
A structure-kinetic relationship study using matched molecular pair analysisDoris A Schuetz, Lars Richter, Riccardo Martini, et al.Journal of Chemical Information and Modeling|January 23, 2026
Combined Modeling Approaches for Assessing Sodium-Iodide Symporter InhibitionJulia Kandler, Ayse Sıla Kantarçeken, Aljoša Smajić, et al.European Journal of Pharmacology|July 14, 2011
Insights into structure-activity relationship of GABAA receptor modulating coumarins and furanocoumarinsJudith Singhuber, Igor Baburin, Gerhard F Ecker, et al.Journal of Computer-Aided Molecular Design|June 27, 2003
Similarity based SAR (SIBAR) as tool for early ADME profilingChristian Klein, Dominik Kaiser, Stephan Kopp, et al.Frontiers in Pharmacology|November 1, 2021
Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic DrugsBarbara Füzi, Jana Gurinova, Henning Hermjakob, et al.Pageof 19