Christian Kramer

25 papers Journal 25
YearRankTypeTitle / Venue / Authors
2025 J jnl
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.
J. Chem. Inf. Model.
Christian Kramer, John D. Chodera, Kelly L. Damm-Ganamet, Michael K. Gilson, Judith Guenther, Uta F. Lessel, Richard A. Lewis, David L. Mobley, Eva Nittinger, Adam Pecina, Matthieu Schapira, W. Patrick Walters
2024 J jnl
From mundane to surprising nonadditivity: drivers and impact on ML models.
J. Comput. Aided Mol. Des.
Laura Guasch, Niels Maeder, John G. Cumming, Christian Kramer
2022 J jnl
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J. Comput. Aided Mol. Des.
Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn
2021 J jnl
The Playbooks of Medicinal Chemistry Design Moves.
J. Chem. Inf. Model.
Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer
2020 J jnl
Matched Molecular Series Analysis for ADME Property Prediction.
J. Chem. Inf. Model.
Mahendra Awale, Sereina Riniker, Christian Kramer
2019 J jnl
Nonadditivity Analysis.
J. Chem. Inf. Model.
Christian Kramer
2018 J jnl
mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets.
J. Chem. Inf. Model.
Andrew Dalke, Jérôme Hert, Christian Kramer
2017 J jnl
Binding Pose Flip Explained via Enthalpic and Entropic Contributions.
J. Chem. Inf. Model.
Michael Schauperl, Paul Czodrowski, Julian E. Fuchs, Roland G. Huber, Birgit J. Waldner, Maren Podewitz, Christian Kramer, Klaus R. Liedl
2017 J jnl
Matched Molecular Series: Measuring SAR Similarity.
J. Chem. Inf. Model.
Emanuel S. R. Ehmki, Christian Kramer
2016 J jnl
Protease Inhibitors in View of Peptide Substrate Databases.
J. Chem. Inf. Model.
Birgit J. Waldner, Julian E. Fuchs, Michael Schauperl, Christian Kramer, Klaus R. Liedl
2015 J jnl
Introduction to the special issue: Data Part 2: Experimental Data.
J. Comput. Aided Mol. Des.
Christian Kramer, John D. Chodera, Terry R. Stouch
2015 J jnl
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts.
J. Chem. Inf. Model.
Christian Kramer, Julian E. Fuchs, Klaus R. Liedl
2014 J jnl
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA.
J. Chem. Inf. Model.
Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Woody Sherman
2014 J jnl
Limits to molecular matched-pair analysis: the experimental uncertainty case.
J. Cheminformatics
Christian Kramer, Klaus R. Liedl
2013 J jnl
Deriving Static Atomic Multipoles from the Electrostatic Potential.
J. Chem. Inf. Model.
Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly
2013 J jnl
MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement.
J. Chem. Inf. Model.
Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Romain M. Wolf
2013 J jnl
Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos.
PLoS Comput. Biol.
Julian E. Fuchs, Susanne von Grafenstein, Roland G. Huber, Christian Kramer, Klaus R. Liedl
2012 J jnl
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence.
J. Comput. Chem.
Christian Kramer, Peter Gedeck, Markus Meuwly
2011 J jnl
Conformation-Dependent QSPR Models: logP
J. Chem. Inf. Model.
Markus Muehlbacher, Ahmed M. El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark
2011 J jnl
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors.
J. Chem. Inf. Model.
Christian Kramer, Peter Gedeck
2011 J jnl
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark.
J. Chem. Inf. Model.
Christian Kramer, Peter Gedeck
2010 J jnl
A Surface-Integral Model for Log
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2010 J jnl
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier.
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2010 J jnl
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets.
J. Chem. Inf. Model.
Christian Kramer, Peter Gedeck
2009 J jnl
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical
J. Chem. Inf. Model.
Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark