Frank M. Boeckler

Publication Activity (10 Years)

Years Active: 2011-2021
Publications (10 Years): 8

Top Topics

Chemical Structures

Scoring Function

Systematic Evaluation

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Comput. Biol. Medicine

Publications

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 (2021)
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)
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)
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) (2015)
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 (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)
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) (2015)
Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler
Validated scoring of halogen bonding in molecular design. J. Cheminformatics 6 (S-1) (2014)
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)
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) (2014)
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) (2014)
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) (2014)
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 (2013)
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) (2013)
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) (2013)
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) (2012)
Simon M. Vogel, Matthias R. Bauer, Frank M. Boeckler
Screening - A Versatile Tool for Benchmarking Docking Programs and Scoring Functions. J. Chem. Inf. Model. 51 (10) (2011)