Frank M. Boeckler

19 papers Journal 19
YearRankTypeTitle / Venue / Authors
2025 J jnl
A QM-AI Approach for the Acceleration of Accurate Assessments of Halogen-π Interactions by Training Neural Networks.
J. Chem. Inf. Model.
Marc U. Engelhardt, Finn Mier, Markus O. Zimmermann, Frank M. Boeckler
2021 J jnl
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
Laila K. Elghoneimy, Muhammad I. Ismail, Frank M. Boeckler, Hassan M. E. Azzazy, Tamer M. Ibrahim
2019 J jnl
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.
Johannes Heidrich, Thomas E. Exner, Frank M. Boeckler
2019 J jnl
Scaffold Effects on Halogen Bonding Strength.
J. Chem. Inf. Model.
Andreas Lange, Johannes Heidrich, Markus O. Zimmermann, Thomas E. Exner, Frank M. Boeckler
2016 J jnl
Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine.
J. Chem. Inf. Model.
Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Thomas E. Exner, Frank M. Boeckler
2015 J jnl
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.
J. Cheminformatics
Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler
2015 J jnl
Data quality in drug discovery: the role of analytical performance in ligand binding assays.
J. Comput. Aided Mol. Des.
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
2015 J jnl
Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore.
J. Chem. Inf. Model.
Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler
2015 J jnl
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening.
J. Chem. Inf. Model.
Tamer M. Ibrahim, Matthias R. Bauer, Alexander Dörr, Erdem Veyisoglu, Frank M. Boeckler
2014 J jnl
Machine Learning Estimates of Natural Product Conformational Energies.
PLoS Comput. Biol.
Matthias Rupp, Matthias R. Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger, Frank M. Boeckler, Gisbert Schneider
2014 J jnl
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
Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler
2014 J jnl
Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles.
J. Cheminformatics
Andreas Lange, Markus O. Zimmermann, Frank M. Boeckler
2014 J jnl
Use of DEKOIS 2.0 to gain insights for virtual screening.
J. Cheminformatics
Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel
2014 J jnl
Validated scoring of halogen bonding in molecular design.
J. Cheminformatics
Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler
2013 J jnl
Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 - A Public Library of Challenging Docking Benchmark Sets.
J. Chem. Inf. Model.
Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel, Frank M. Boeckler
2013 J jnl
Inferring multi-target QSAR models with taxonomy-based multi-task learning.
J. Cheminformatics
Lars Rosenbaum, Alexander Dörr, Matthias R. Bauer, Frank M. Boeckler, Andreas Zell
2013 J jnl
Targeting Histidine Side Chains in Molecular Design through Nitrogen-Halogen Bonds.
J. Chem. Inf. Model.
Andreas Lange, Markus O. Zimmermann, Rainer Wilcken, Stefan Zahn, Frank M. Boeckler
2012 J jnl
Using halogen bonds to address the protein backbone: a systematic evaluation.
J. Comput. Aided Mol. Des.
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler
2011 J jnl
DEKOIS: Demanding Evaluation Kits for Objective
J. Chem. Inf. Model.
Simon M. Vogel, Matthias R. Bauer, Frank M. Boeckler