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Journal Articles
- 2021
[j18]Laila K. Elghoneimy, Muhammad I. Ismail
, Frank M. Boeckler, Hassan M. E. Azzazy, Tamer M. Ibrahim:
Facilitating SARS CoV-2 RNA-Dependent RNA polymerase (RdRp) drug discovery by the aid of HCV NS5B palm subdomain binders: In silico approaches and benchmarking. Comput. Biol. Medicine 134: 104468 (2021)- 2019
- [j17]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): 636-643 (2019) - [j16]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): 885-894 (2019) - 2016
- [j15]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): 1373-1383 (2016) - 2015
- [j14]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): 847-865 (2015) - [j13]Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler:
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization. J. Cheminformatics 7: 21:1-21:16 (2015) - [j12]Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler:
Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore. J. Chem. Inf. Model. 55(3): 687-699 (2015) - [j11]Tamer M. Ibrahim, Matthias R. Bauer, Alexander Dörr, Erdem Veyisoglu, Frank M. Boeckler:
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening. J. Chem. Inf. Model. 55(11): 2297-2307 (2015) - 2014
- [j10]Andreas Lange, Markus O. Zimmermann, Frank M. Boeckler:
Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles. J. Cheminformatics 6(S-1): 16 (2014) - [j9]Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler:
Validated scoring of halogen bonding in molecular design. J. Cheminformatics 6(S-1): 17 (2014) - [j8]Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler:
Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets. J. Cheminformatics 6(S-1): 19 (2014) - [j7]Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel:
Use of DEKOIS 2.0 to gain insights for virtual screening. J. Cheminformatics 6(S-1): 24 (2014) - [j6]Matthias Rupp, Matthias R. Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger, Frank M. Boeckler, Gisbert Schneider:
Machine Learning Estimates of Natural Product Conformational Energies. PLoS Comput. Biol. 10(1) (2014) - 2013
- [j5]Lars Rosenbaum, Alexander Dörr, Matthias R. Bauer, Frank M. Boeckler, Andreas Zell:
Inferring multi-target QSAR models with taxonomy-based multi-task learning. J. Cheminformatics 5: 33 (2013) - [j4]Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel, Frank M. Boeckler:
Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 - A Public Library of Challenging Docking Benchmark Sets. J. Chem. Inf. Model. 53(6): 1447-1462 (2013) - [j3]Andreas Lange, Markus O. Zimmermann, Rainer Wilcken, Stefan Zahn, Frank M. Boeckler:
Targeting Histidine Side Chains in Molecular Design through Nitrogen-Halogen Bonds. J. Chem. Inf. Model. 53(12): 3178-3189 (2013) - 2012
- [j2]Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler:
Using halogen bonds to address the protein backbone: a systematic evaluation. J. Comput. Aided Mol. Des. 26(8): 935-945 (2012) - 2011
- [j1]Simon M. Vogel, Matthias R. Bauer, Frank M. Boeckler:
DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening - A Versatile Tool for Benchmarking Docking Programs and Scoring Functions. J. Chem. Inf. Model. 51(10): 2650-2665 (2011)
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