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Journal of Computer-Aided Molecular Design|May 29, 2021
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavitiesJean-Rémy Marchand, Bernard Pirard, Peter Ertl, et al.Molecular Informatics|November 22, 2016
Building Compound Archives for the FutureRichard Lewis, Joakim Deheuvels, Peter Ertl, et al.Journal of Chemical Information and Modeling|December 17, 2014
Evaluation of a semi-automated workflow for fragment growingBernard Pirard, Peter ErtlThe Journal of Physical Chemistry. B|July 21, 2006
Magnetic effects of disulfide bridges: a density functional and semiempirical studyFinton Sirockin, Annick DejaegereACS Combinatorial Science|June 28, 2019
5,5- and 5,6-Membered Spirocyclic Indolinone Hit-Finding LibrariesPeter Meier, Nicole Battaglia, Peter Ertl, et al.Molecular Informatics|December 29, 2021
Chemical Reactivity Prediction: Current Methods and Different Application AreasPeter Ertl, Grégori Gerebtzoff, Richard Lewis, et al.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|June 26, 2025
Scaffold Hopping with Generative Reinforcement LearningLuke Rossen, Finton Sirockin, Nadine Schneider, 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.Pageof 22