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ORCIDChristian Kramer
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2020 – today
- 2024
[j24]Laura Guasch, Niels Maeder, John G. Cumming, Christian Kramer:
From mundane to surprising nonadditivity: drivers and impact on ML models. J. Comput. Aided Mol. Des. 38(1): 26 (2024)- 2022
- [j23]Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr
, Bernd Kuhn:
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J. Comput. Aided Mol. Des. 36(10): 753-765 (2022) - 2021
- [j22]Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer:
The Playbooks of Medicinal Chemistry Design Moves. J. Chem. Inf. Model. 61(2): 729-742 (2021) - 2020
- [j21]Mahendra Awale, Sereina Riniker, Christian Kramer:
Matched Molecular Series Analysis for ADME Property Prediction. J. Chem. Inf. Model. 60(6): 2903-2914 (2020)
2010 – 2019
- 2019
- [j20]Christian Kramer:
Nonadditivity Analysis. J. Chem. Inf. Model. 59(9): 4034-4042 (2019) - 2018
- [j19]Andrew Dalke, Jérôme Hert, Christian Kramer:
mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets. J. Chem. Inf. Model. 58(5): 902-910 (2018) - 2017
- [j18]Michael Schauperl, Paul Czodrowski, Julian E. Fuchs, Roland G. Huber, Birgit J. Waldner, Maren Podewitz, Christian Kramer, Klaus R. Liedl:
Binding Pose Flip Explained via Enthalpic and Entropic Contributions. J. Chem. Inf. Model. 57(2): 345-354 (2017) - [j17]Emanuel S. R. Ehmki, Christian Kramer:
Matched Molecular Series: Measuring SAR Similarity. J. Chem. Inf. Model. 57(5): 1187-1196 (2017) - 2016
- [j16]Birgit J. Waldner, Julian E. Fuchs, Michael Schauperl, Christian Kramer, Klaus R. Liedl:
Protease Inhibitors in View of Peptide Substrate Databases. J. Chem. Inf. Model. 56(6): 1228-1235 (2016) - 2015
- [j15]Christian Kramer, John D. Chodera, Terry R. Stouch:
Introduction to the special issue: Data Part 2: Experimental Data. J. Comput. Aided Mol. Des. 29(9): 777 (2015) - [j14]Christian Kramer, Julian E. Fuchs, Klaus R. Liedl:
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts. J. Chem. Inf. Model. 55(3): 483-494 (2015) - 2014
- [j13]Christian Kramer, Klaus R. Liedl:
Limits to molecular matched-pair analysis: the experimental uncertainty case. J. Cheminformatics 6(S-1): 6 (2014) - [j12]Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Woody Sherman:
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA. J. Chem. Inf. Model. 54(10): 2697-2717 (2014) - 2013
- [j11]Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Romain M. Wolf:
MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement. J. Chem. Inf. Model. 53(1): 201-209 (2013) - [j10]Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly:
Deriving Static Atomic Multipoles from the Electrostatic Potential. J. Chem. Inf. Model. 53(12): 3410-3417 (2013) - [j9]Julian E. Fuchs, Susanne von Grafenstein, Roland G. Huber, Christian Kramer, Klaus R. Liedl:
Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos. PLoS Comput. Biol. 9(11) (2013) - 2012
- [j8]Christian Kramer, Peter Gedeck, Markus Meuwly:
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. J. Comput. Chem. 33(20): 1673-1688 (2012) - 2011
- [j7]Christian Kramer, Peter Gedeck:
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors. J. Chem. Inf. Model. 51(3): 707-720 (2011) - [j6]Christian Kramer, Peter Gedeck:
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark. J. Chem. Inf. Model. 51(9): 2139-2145 (2011) - [j5]Markus Muehlbacher, Ahmed M. El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark:
Conformation-Dependent QSPR Models: logPOW. J. Chem. Inf. Model. 51(9): 2408-2416 (2011) - 2010
- [j4]Christian Kramer, Bernd Beck, Timothy Clark:
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier. J. Chem. Inf. Model. 50(3): 404-414 (2010) - [j3]Christian Kramer, Bernd Beck, Timothy Clark:
A Surface-Integral Model for Log POW. J. Chem. Inf. Model. 50(3): 429-436 (2010) - [j2]Christian Kramer, Peter Gedeck:
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets. J. Chem. Inf. Model. 50(11): 1961-1969 (2010)
2000 – 2009
- 2009
- [j1]Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark:
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression. J. Chem. Inf. Model. 49(1): 28-34 (2009)
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