Klaus R. Liedl Research Team Homepage

Dr. Christian Kramer


Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Christian Kramer


CCB - Centrum für Chemie und Biomedizin (Room L.01.121)
Innrain 80/82, A-6020 Innsbruck, Austria

Kramer Lab Homepage


Computer-Aided Drug Design Method Development, including:

- Statistical Scoring Functions

- QSAR/QSPR models and method development

- Chemoinformatics

- (Bio)Chemical Knowledge Generation from Statistical Database Analysis

- Multipolar Electrostatics


Novartis Diversity & Inclusion Award 2011 (internal)

Novartis Spot Award 2011 (internal)

Best Lecture Award at the 21st Molecular Modeling Workshop, Erlangen 2008

Scheffel Prize (Awarded for the best high school diploma, Subject "German") June 2000


Novartis Presidential PostDoc Fellowship 2010 - 2013

Travel award, NBCR Summer Institute 2008, San Diego

Carl-Duisberg Scholarship (for staying abroad in Europe) 2005/2006

Travel & Participation award, 52nd Nobel Laureate Meeting at Lindau, 2002

5-year membership in the upper-rhine literary society, 2000


Chair, Gordon Research Seminar for Computer-Aided Drug Design, Mount Snow, USA, 2015

Chair, Molecular Modeling Workshop 2011, Erlangen

Head of the chemistry student council, University of Erlangen, 2003 - 2005


Personal Google Scholar page


"Deriving Static Atomic Multipoles from the Electrostatic Potential"
J. Chem. Inf. Model. 2013, 53, 3410-3417.

"Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations"
J. Chem. Theo. Comp. 2013, 9, 5450-5459.

"Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos"
PLoS Comp. Biol. 2013, 9, e1003353.

"Quality Issues with Public Domain Chemogenomics Data"
Mol. Inf. 2013, 32, 898-905.

"Synthesis of all four stereoisomers of 3-(tert butoxycarboly)-3-azabicyclo [3.1.0] hexane-2-carboxylic acid"
J. Org. Chem. 2013, 78, 9328-9339.

"Comparability of mixed IC50 data - A statistical analysis"
PLoS ONE, 2013, 8(4): e61007.

"Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters"
J. Chem. Theo. Comput., 2013, 9, 1499-1511.

"MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement"
J. Chem. Inf. Model., 2013, 53(1), 201-209.

"QSARs, Data and Error in the Modern Age of Drug Discovery"
Curr. Top. Med. Chem., 2012, 12(17), 1896-1902.

"The Experimental Uncertainty of Heterogeneous Public Ki Data"
J. Med. Chem., 2012, 55(11), 5165-5173.

"Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence"
J. Comp. Chem., 2012, 33(20), 1673-1688.

"New Types of Descriptors and Models in QSAR/QSPR"
In: Statistical Modelling of Molecular Descriptors in QSAR/QSPR, Vol.2, Dehmer, M.; Varmuzua, K.; Bonchev, D., Eds.; Wiley-VCH: Weinheim, Germany, 2012; pp 293-305.

"Conformation-dependent QSPR Models: logPOW"
J. Chem. Inf. Model., 2011, 51(9), 2408-2416.

"Three Descriptor Model sets a High Standard for the CSAR-NRC HiQ benchmark"
J. Chem. Inf. Model., 2011, 51(9), 2139-2145.

"Global free energy scoring functions based on distance-dependent atom-type pair descriptors"
J. Chem. Inf. Model., 2011, 51(3), 707-720.

"Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets"
J. Chem. Inf. Model., 2010, 50(11), 1961-1969.

"Computational Analysis of Structure-Activity Relationships"
Prog. Med. Chem., 2010, 49, 113-160.

"A surface-integral model for logPow"
J. Chem. Inf. Model., 2010, 50(3), 429-436.

"Insolubility classification with accurate prediction probabilities using a MetaClassifier"
J. Chem. Inf. Model., 2010, 50(3), 404-414.

"Sharpening the toolbox of computational chemistry: A new approximation of critical F-values for multiple linear regression"
J. Chem. Inf. Model., 2009, 49(1), 28-34.

"A Consistent Dataset of Kinetic Solubilities for Early-Phase Drug Discovery"
ChemMedChem, 2009, 4(9), 1529-1536.

"A composite model for hERG blockade"
ChemMedChem, 2008, 3(2), 254-265.

"Potent Inhibitors of tRNA-Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge-Assisted Hydrogen Bonding"
Angew. Chem. Int. Ed., 2007, 46(43), 8266-8269.

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