Christian Kramer

According to our database, Christian Kramer authored at least 24 papers between 2009 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

From mundane to surprising nonadditivity: drivers and impact on ML models.

Laura Guasch, Niels Maeder, John G. Cumming, Christian Kramer

J. Comput. Aided Mol. Des., December, 2024

2022

A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.

Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn

J. Comput. Aided Mol. Des., 2022

2021

The Playbooks of Medicinal Chemistry Design Moves.

Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer

J. Chem. Inf. Model., 2021

2020

Matched Molecular Series Analysis for ADME Property Prediction.

Mahendra Awale, Sereina Riniker, Christian Kramer

J. Chem. Inf. Model., 2020

2019

Nonadditivity Analysis.

Christian Kramer

J. Chem. Inf. Model., 2019

2018

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets.

Andrew Dalke, Jérôme Hert, Christian Kramer

J. Chem. Inf. Model., 2018

2017

Binding Pose Flip Explained via Enthalpic and Entropic Contributions.

Michael Schauperl, Paul Czodrowski, Julian E. Fuchs, Roland G. Huber, Birgit J. Waldner, Maren Podewitz, Christian Kramer, Klaus R. Liedl

J. Chem. Inf. Model., 2017

Matched Molecular Series: Measuring SAR Similarity.

Emanuel S. R. Ehmki, Christian Kramer

J. Chem. Inf. Model., 2017

2016

Protease Inhibitors in View of Peptide Substrate Databases.

Birgit J. Waldner, Julian E. Fuchs, Michael Schauperl, Christian Kramer, Klaus R. Liedl

J. Chem. Inf. Model., 2016

2015

Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts.

Christian Kramer, Julian E. Fuchs, Klaus R. Liedl

J. Chem. Inf. Model., 2015

Introduction to the special issue: Data Part 2: Experimental Data.

Christian Kramer, John D. Chodera, Terry R. Stouch

J. Comput. Aided Mol. Des., 2015

2014

Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA.

Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Woody Sherman

J. Chem. Inf. Model., 2014

Limits to molecular matched-pair analysis: the experimental uncertainty case.

Christian Kramer, Klaus R. Liedl

J. Cheminformatics, 2014

2013

Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos.

Julian E. Fuchs, Susanne von Grafenstein, Roland G. Huber, Christian Kramer, Klaus R. Liedl

PLoS Comput. Biol., 2013

Deriving Static Atomic Multipoles from the Electrostatic Potential.

Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly

J. Chem. Inf. Model., 2013

MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement.

Paulette A. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Romain M. Wolf

J. Chem. Inf. Model., 2013

2012

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence.

Christian Kramer, Peter Gedeck, Markus Meuwly

J. Comput. Chem., 2012

2011

Conformation-Dependent QSPR Models: logP_OW.

Markus Muehlbacher, Ahmed M. El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark

J. Chem. Inf. Model., 2011

Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark.

Christian Kramer, Peter Gedeck

J. Chem. Inf. Model., 2011

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors.

Christian Kramer, Peter Gedeck

J. Chem. Inf. Model., 2011

2010

Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets.

Christian Kramer, Peter Gedeck

J. Chem. Inf. Model., 2010

A Surface-Integral Model for Log <i>P</i>_OW.

Christian Kramer, Bernd Beck, Timothy Clark

J. Chem. Inf. Model., 2010

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier.

Christian Kramer, Bernd Beck, Timothy Clark

J. Chem. Inf. Model., 2010

2009

Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical <i>F</i>-Values for Multiple Linear Regression.

Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark

J. Chem. Inf. Model., 2009