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Thomas E. Exner
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2020 – today
- 2022
- [j23]Jeaphianne P. M. van Rijn
, Antreas Afantitis
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials. J. Cheminformatics 14(1): 57 (2022)
2010 – 2019
- 2019
- [j22]Johannes Heidrich, Thomas E. Exner
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): 636-643 (2019) - [j21]Andreas Lange
Scaffold Effects on Halogen Bonding Strength. J. Chem. Inf. Model. 59(2): 885-894 (2019) - 2017
- [i1]Stéphanie Boué, Thomas E. Exner, Samik Ghosh, Vincenzo Belcastro
Supporting evidence-based analysis for modified risk tobacco products through a toxicology data-sharing infrastructure. F1000Research 6: 12- (2017) - 2016
- [j20]Markus O. Zimmermann
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): 1373-1383 (2016) - 2015
- [j19]Hermann Wätzig, Imke Oltmann-Norden, Franziska Steinicke, Hassan A. Alhazmi
Data quality in drug discovery: the role of analytical performance in ligand binding assays. J. Comput. Aided Mol. Des. 29(9): 847-865 (2015) - [j18]Tim ten Brink, Clementine Aguirre, Thomas E. Exner
Performance of Protein-Ligand Docking with Simulated Chemical Shift Perturbations. J. Chem. Inf. Model. 55(2): 275-283 (2015) - [j17]Ionut Onila, Tim ten Brink, Kai Fredriksson, Luca Codutti, Adam Mazur, Christian Griesinger, Teresa Carlomagno
On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking. J. Chem. Inf. Model. 55(9): 1962-1972 (2015) - 2014
- [j16]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): 2 (2014) - 2012
- [j15]Oliver Korb
Are predefined decoy sets of ligand poses able to quantify scoring function accuracy? J. Comput. Aided Mol. Des. 26(2): 185-197 (2012) - [j14]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): 39 (2012) - 2011
- [j13]Oliver Korb
Accelerating Molecular Docking Calculations Using Graphics Processing Units. J. Chem. Inf. Model. 51(4): 865-876 (2011) - 2010
- [j12]Tim ten Brink, Thomas E. Exner
pKa based protonation states and microspecies for protein-ligand docking. J. Comput. Aided Mol. Des. 24(11): 935-942 (2010) - [j11]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): 17 (2010) - [j10]Tim ten Brink, Thomas E. Exner:
A combined combinatorial and pKa-based approach to ligand protonation states. J. Cheminformatics 2(S-1): 43 (2010) - [j9]Oliver Korb
pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model. 50(9): 1669-1681 (2010)
2000 – 2009
- 2009
- [j8]Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer
Parameterization of an empirical model for the prediction of n -octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients. J. Comput. Aided Mol. Des. 23(2): 105-111 (2009) - [j7]Oliver Korb
Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS. J. Chem. Inf. Model. 49(1): 84-96 (2009) - [j6]Tim ten Brink, Thomas E. Exner
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein-Ligand Docking Results. J. Chem. Inf. Model. 49(6): 1535-1546 (2009) - 2007
- [j5]Oliver Korb
An ant colony optimization approach to flexible protein-ligand docking. Swarm Intell. 1(2): 115-134 (2007) - 2006
- [c2]Oliver Korb
PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design. ANTS Workshop 2006: 247-258 - [c1]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: 436-443 - 2004
- [j4]Matthias Keil, Thomas E. Exner
Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network. J. Comput. Chem. 25(6): 779-789 (2004) - 2003
- [j3]Thomas E. Exner
Ab initio quality properties for macromolecules using the ADMA approach. J. Comput. Chem. 24(16): 1980-1986 (2003) - 2002
- [j2]Thomas E. Exner
Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory. J. Comput. Chem. 23(12): 1176-1187 (2002) - [j1]Thomas E. Exner
Pattern recognition strategies for molecular surfaces. II. Surface complementarity. J. Comput. Chem. 23(12): 1188-1197 (2002) - 2000
- [b1]Thomas E. Exner:
Computergestützte Strukturbestimmung biochemischer Komplexe durch einen Fuzzy Logic-basierten Algorithmus. TU Darmstadt, Germany, 2000
Coauthor Index
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