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Drug Discovery Today|April 12, 2016
A comprehensive company database analysis of biological assay variabilityChristian Kramer, Göran Dahl, Christian Tyrchan, et al.Journal of Chemical Information and Modeling|June 9, 2015
Benefit of Retraining pKa Models Studied Using Internally Measured DataPeter Gedeck, Yipin Lu, Suzanne Skolnik, et al.Journal of Chemical Information and Modeling|October 25, 2019
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic AminesYipin Lu, Shankara Anand, William Shirley, et al.Chemmedchem|December 7, 2007
A composite model for HERG blockadeChristian Kramer, Bernd Beck, Jan M Kriegl, et al.Planta Medica|April 10, 2015
Unique macrocycles in the Taiwan traditional Chinese medicine databaseChristian Kramer, Maren Podewitz, Peter Ertl, et al.Journal of Computer-Aided Molecular Design|July 25, 2024
From mundane to surprising nonadditivity: drivers and impact on ML modelsLaura Guasch, Niels Maeder, John G Cumming, et al.Bioorganic & Medicinal Chemistry|April 29, 2011
Avoidance of the Ames test liability for aryl-amines via computationPatrick McCarren, Gregory R Bebernitz, Peter Gedeck, et al.ACS Photonics|February 28, 2017
Analytic Optimization of Near-Field Optical Chirality EnhancementChristian Kramer, Martin Schäferling, Thomas Weiss, et al.Journal of Chemical Information and Modeling|February 1, 2021
The Playbooks of Medicinal Chemistry Design MovesMahendra Awale, Jérôme Hert, Laura Guasch, et al.Chemmedchem|July 10, 2009
A consistent dataset of kinetic solubilities for early-phase drug discoveryChristian Kramer, Tilmann Heinisch, Thilo Fligge, et al.Pageof 9