Frank M. Boeckler

According to our database, Frank M. Boeckler authored at least 18 papers between 2011 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

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.

Laila K. Elghoneimy, Muhammad I. Ismail, Frank M. Boeckler, Hassan M. E. Azzazy, Tamer M. Ibrahim

Comput. Biol. Medicine, 2021

2019

Scaffold Effects on Halogen Bonding Strength.

Andreas Lange, Johannes Heidrich, Markus O. Zimmermann, Thomas E. Exner, Frank M. Boeckler

J. Chem. Inf. Model., 2019

Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery.

Johannes Heidrich, Thomas E. Exner, Frank M. Boeckler

J. Chem. Inf. Model., 2019

2016

Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine.

Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Thomas E. Exner, Frank M. Boeckler

J. Chem. Inf. Model., 2016

2015

Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore.

Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler

J. Chem. Inf. Model., 2015

pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening.

Tamer M. Ibrahim, Matthias R. Bauer, Alexander Dörr, Erdem Veyisoglu, Frank M. Boeckler

J. Chem. Inf. Model., 2015

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.

Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler

J. Cheminformatics, 2015

Data quality in drug discovery: the role of analytical performance in ligand binding assays.

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

J. Comput. Aided Mol. Des., 2015

2014

Machine Learning Estimates of Natural Product Conformational Energies.

Matthias Rupp, Matthias R. Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger, Frank M. Boeckler, Gisbert Schneider

PLoS Comput. Biol., 2014

Validated scoring of halogen bonding in molecular design.

Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler

J. Cheminformatics, 2014

Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles.

Andreas Lange, Markus O. Zimmermann, Frank M. Boeckler

J. Cheminformatics, 2014

Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets.

Tamer M. Ibrahim, Matthias R. Bauer, Frank M. Boeckler

J. Cheminformatics, 2014

Use of DEKOIS 2.0 to gain insights for virtual screening.

Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel

J. Cheminformatics, 2014

2013

Targeting Histidine Side Chains in Molecular Design through Nitrogen-Halogen Bonds.

Andreas Lange, Markus O. Zimmermann, Rainer Wilcken, Stefan Zahn, Frank M. Boeckler

J. Chem. Inf. Model., 2013

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 - A Public Library of Challenging Docking Benchmark Sets.

Matthias R. Bauer, Tamer M. Ibrahim, Simon M. Vogel, Frank M. Boeckler

J. Chem. Inf. Model., 2013

Inferring multi-target QSAR models with taxonomy-based multi-task learning.

Lars Rosenbaum, Alexander Dörr, Matthias R. Bauer, Frank M. Boeckler, Andreas Zell

J. Cheminformatics, 2013

2012

Using halogen bonds to address the protein backbone: a systematic evaluation.

Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler

J. Comput. Aided Mol. Des., 2012

2011

DEKOIS: Demanding Evaluation Kits for Objective <i>in Silico</i> Screening - A Versatile Tool for Benchmarking Docking Programs and Scoring Functions.

Simon M. Vogel, Matthias R. Bauer, Frank M. Boeckler

J. Chem. Inf. Model., 2011