DEKOIS: Demanding Evaluation Kits for Objective in Silico 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)

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)

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)

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)

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)

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)

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)

Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles. - Andreas Lange; Markus O. Zimmermann; Frank M. Boeckler (J. Cheminformatics, 2014)

Validated scoring of halogen bonding in molecular design. - Markus O. Zimmermann; Andreas Lange; Frank M. Boeckler (J. Cheminformatics, 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)

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)

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)

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)

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)

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)

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)

Scaffold Effects on Halogen Bonding Strength. - Andreas Lange; Johannes Heidrich; Markus O. Zimmermann; Thomas E. Exner; Frank M. Boeckler (J. Chem. Inf. Model., 2019)

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)