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2020 – today
- 2022
[j10]J. Harry Moore
, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter:
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. Bioinform. 38(21): 4951-4952 (2022)- 2021
- [j9]Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter:
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13(1): 89 (2021)
2010 – 2019
- 2015
- [j8]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) - [j7]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
- [j6]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) - [j5]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) - [j4]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
- [j3]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) - [j2]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) - 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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