Thomas E. Exner

Publication Activity (10 Years)

Years Active: 2002-2022
Publications (10 Years): 5

Top Topics

Chemical Reaction

Cellular Processes

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Jeaphianne P. M. van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas E. Exner, Nina Jeliazkova, Eleonora Marta Longhin, Iseult Lynch, Georgia Melagraki, Penny Nymark, Anastasios G. Papadiamantis, David A. Winkler, Hulya Yilmaz, Egon L. Willighagen
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials. J. Cheminformatics 14 (1) (2022)
Johannes Heidrich, Thomas E. Exner, Frank M. Boeckler
Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery. J. Chem. Inf. Model. 59 (2) (2019)
Andreas Lange, Johannes Heidrich, Markus O. Zimmermann, Thomas E. Exner, Frank M. Boeckler
Scaffold Effects on Halogen Bonding Strength. J. Chem. Inf. Model. 59 (2) (2019)
Stéphanie Boué, Thomas E. Exner, Samik Ghosh, Vincenzo Belcastro, Joh Dokler, David Page, Akash R. Boda, Filipe Bonjour, Barry J. Hardy, Patrick Vanscheeuwijck, Julia Hoeng, Manuel C. Peitsch
Supporting evidence-based analysis for modified risk tobacco products through a toxicology data-sharing infrastructure. F1000Research 6 (2017)
Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Thomas E. Exner, Frank M. Boeckler
Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine. J. Chem. Inf. Model. 56 (7) (2016)
Tim ten Brink, Clementine Aguirre, Thomas E. Exner, Isabelle Krimm
Performance of Protein-Ligand Docking with Simulated Chemical Shift Perturbations. J. Chem. Inf. Model. 55 (2) (2015)
Ionut Onila, Tim ten Brink, Kai Fredriksson, Luca Codutti, Adam Mazur, Christian Griesinger, Teresa Carlomagno, Thomas E. Exner
On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking. J. Chem. Inf. Model. 55 (9) (2015)
Hermann Wätzig, Imke Oltmann-Norden, Franziska Steinicke, Hassan A. Alhazmi, Markus Nachbar, Deia Abd El-Hady, Hassan M. Albishri, Knut Baumann, Thomas E. Exner, Frank M. Boeckler, Sami El Deeb
Data quality in drug discovery: the role of analytical performance in ligand binding assays. J. Comput. Aided Mol. Des. 29 (9) (2015)
Thomas E. Exner, Andrea Frank, Heiko M. Möller, Martin Dracínský
Can quantum-chemical NMR chemical shifts be used as criterion for force-field development. J. Cheminformatics 6 (S-1) (2014)
Oliver Korb, Tim ten Brink, Fredrick Robin Devadoss, Victor Paul Raj, Matthias Keil, Thomas E. Exner
Are predefined decoy sets of ligand poses able to quantify scoring function accuracy? J. Comput. Aided Mol. Des. 26 (2) (2012)
Tim ten Brink, Ionut Onila, Adam Mazur, Oliver Korb, Heiko M. Möller, Christian Griesinger, Teresa Carlomagno, Thomas E. Exner
Guiding protein-ligand docking with different experimental NMR-data. J. Cheminformatics 4 (S-1) (2012)
Oliver Korb, Thomas Stützle, Thomas E. Exner
Accelerating Molecular Docking Calculations Using Graphics Processing Units. J. Chem. Inf. Model. 51 (4) (2011)
Tim ten Brink, Thomas E. Exner
A combined combinatorial and pKa-based approach to ligand protonation states. J. Cheminformatics 2 (S-1) (2010)
Gerhard Hessler, Oliver Korb, Peter Monecke, Thomas Stützle, Thomas E. Exner
pharmACOphore: multiple flexible ligand alignment based on ant colony optimization. J. Cheminformatics 2 (S-1) (2010)
Oliver Korb, Peter Monecke, Gerhard Hessler, Thomas Stützle, Thomas E. Exner
pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model. 50 (9) (2010)
Tim ten Brink, Thomas E. Exner
based protonation states and microspecies for protein-ligand docking. J. Comput. Aided Mol. Des. 24 (11) (2010)
Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer, Thomas E. Exner
-octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients. J. Comput. Aided Mol. Des. 23 (2) (2009)
Oliver Korb, Thomas Stützle, Thomas E. Exner
Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS. J. Chem. Inf. Model. 49 (1) (2009)
Tim ten Brink, Thomas E. Exner
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein-Ligand Docking Results. J. Chem. Inf. Model. 49 (6) (2009)
Oliver Korb, Thomas Stützle, Thomas E. Exner
An ant colony optimization approach to flexible protein-ligand docking. Swarm Intell. 1 (2) (2007)
Jens Gimmler, Thomas Stützle, Thomas E. Exner
Hybrid Particle Swarm Optimization: An Examination of the Influence of Iterative Improvement Algorithms on Performance. ANTS Workshop (2006)
Oliver Korb, Thomas Stützle, Thomas E. Exner
PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design. ANTS Workshop (2006)
Matthias Keil, Thomas E. Exner, Jürgen Brickmann
Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network. J. Comput. Chem. 25 (6) (2004)
Thomas E. Exner, Paul G. Mezey
Ab initio quality properties for macromolecules using the ADMA approach. J. Comput. Chem. 24 (16) (2003)
Thomas E. Exner, Matthias Keil, Jürgen Brickmann
Pattern recognition strategies for molecular surfaces. II. Surface complementarity. J. Comput. Chem. 23 (12) (2002)
Thomas E. Exner, Matthias Keil, Jürgen Brickmann
Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory. J. Comput. Chem. 23 (12) (2002)