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Journal of Chemical Information and Modeling|August 13, 2024
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure OptimizationMaximilian Beckers, Finton Sirockin, Nikolas Fechner, et al.Journal of Chemical Information and Modeling|March 26, 2019
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural NetworksMahendra Awale, Finton Sirockin, Nikolaus Stiefl, et al.Molecular Informatics|June 7, 2019
Medicinal Chemistry Aware Database GDBMedChemMahendra Awale, Finton Sirockin, Nikolaus Stiefl, et al.Journal of Medicinal Chemistry|October 10, 2023
Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET ModelsMaximilian Beckers, Noé Sturm, Finton Sirockin, et al.Molecular Informatics|December 29, 2021
Chemical Reactivity Prediction: Current Methods and Different Application AreasPeter Ertl, Grégori Gerebtzoff, Richard Lewis, et al.The Journal of Physical Chemistry. B|July 21, 2006
Magnetic effects of disulfide bridges: a density functional and semiempirical studyFinton Sirockin, Annick DejaegereNature Reviews. Drug Discovery|July 7, 2025
The changing landscape of medicinal chemistry optimizationAnita Rácz, Levente M Mihalovits, Maximilian Beckers, et al.Journal of Chemical Information and Modeling|July 24, 2023
PREFER: A New Predictive Modeling Framework for Molecular DiscoveryJessica Lanini, Gianluca Santarossa, Finton Sirockin, et al.Journal of Chemical Information and Modeling|June 26, 2025
Scaffold Hopping with Generative Reinforcement LearningLuke Rossen, Finton Sirockin, Nadine Schneider, et al.Journal of Computer-Aided Molecular Design|February 26, 2005
Validation tools for variable subset regressionKnut Baumann, Nikolaus StieflPageof 6