Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery—Construction of a Diversity-Optimized Halogen-Enriched Fragment Library

Por Heidrich, Johannes, Sperl, Laura E., Boeckler, Frank M.
Publicado no Front Chem (2019)

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

Por Ibrahim, Tamer M, Bauer, Matthias R, Boeckler, Frank M
Publicado em 2014

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

Por Ibrahim, Tamer M, Bauer, Matthias R, Boeckler, Frank M
Publicado no J Cheminform (2015)

Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Por Wilcken, Rainer, Wang, GuoZhen, Boeckler, Frank M., Fersht, Alan R.
Publicado em 2012

The Symmetric Tetravalent Sulfhydryl-Specific Linker NATBA Facilitates a Combinatorial “Tool Kit” Strategy for Phage Display-Based Selection of Functionalized Bicyclic Peptides

Por Ernst, Christoph, Sindlinger, Julia, Schwarzer, Dirk, Koch, Pierre, Boeckler, Frank M.
Publicado no ACS Omega (2018)

Use of DEKOIS 2.0 to gain insights for virtual screening

Por Boeckler, Frank M, Bauer, Matthias R, Ibrahim, Tamer M, Vogel, Simon M
Publicado em 2014

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

Por Rosenbaum, Lars, Dörr, Alexander, Bauer, Matthias R, Boeckler, Frank M, Zell, Andreas
Publicado em 2013

Small-Molecule Intervention At The Dimerization Interface Of Survivin By Novel Rigidized Scaffolds

Por Ibrahim, Tamer M, Ernst, Christoph, Lange, Andreas, Hennig, Susanne, Boeckler, Frank M
Publicado no Drug Des Devel Ther (2019)

Switching Between Bicyclic and Linear Peptides — The Sulfhydryl-Specific Linker TPSMB Enables Reversible Cyclization of Peptides

Por Ernst, Christoph, Heidrich, Johannes, Sessler, Catharina, Sindlinger, Julia, Schwarzer, Dirk, Koch, Pierre, Boeckler, Frank M.
Publicado no Front Chem (2018)

Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking

Por Ibrahim, Tamer M., Ismail, Muhammad I., Bauer, Matthias R., Bekhit, Adnan A., Boeckler, Frank M.
Publicado no Front Chem (2020)

Machine Learning Estimates of Natural Product Conformational Energies

Por Rupp, Matthias, Bauer, Matthias R., Wilcken, Rainer, Lange, Andreas, Reutlinger, Michael, Boeckler, Frank M., Schneider, Gisbert
Publicado em 2014

Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

Por Boeckler, Frank M., Joerger, Andreas C., Jaggi, Gaurav, Rutherford, Trevor J., Veprintsev, Dmitry B., Fersht, Alan R.
Publicado em 2008

Symmetric dimeric adamantanes for exploring the structure of two viroporins: influenza virus M2 and hepatitis C virus p7

Por Mandour, Yasmine M, Breitinger, Ulrike, Ma, Chunlong, Wang, Jun, Boeckler, Frank M, Breitinger, Hans-Georg, Zlotos, Darius P
Publicado no Drug Des Devel Ther (2018)

Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

Por Wilcken, Rainer, Liu, Xiangrui, Zimmermann, Markus O., Rutherford, Trevor J., Fersht, Alan R., Joerger, Andreas C., Boeckler, Frank M.
Publicado em 2012

Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere

Por Wilcken, Rainer, Zimmermann, Markus O., Bauer, Matthias R., Rutherford, Trevor J., Fersht, Alan R., Joerger, Andreas C., Boeckler, Frank M.
Publicado no ACS Chem Biol (2015)

Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

Por Bauer, Matthias R., Jones, Rhiannon N., Baud, Matthias G. J., Wilcken, Rainer, Boeckler, Frank M., Fersht, Alan R., Joerger, Andreas C., Spencer, John
Publicado no ACS Chem Biol (2016)

Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

Por Vogel, Simon M., Bauer, Matthias R., Joerger, Andreas C., Wilcken, Rainer, Brandt, Tobias, Veprintsev, Dmitry B., Rutherford, Trevor J., Fersht, Alan R., Boeckler, Frank M.
Publicado em 2012

Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Por Joerger, Andreas C., Bauer, Matthias R., Wilcken, Rainer, Baud, Matthias G.J., Harbrecht, Hannes, Exner, Thomas E., Boeckler, Frank M., Spencer, John, Fersht, Alan R.
Publicado no Structure (2015)

Synthesis and Molecular Modeling of Novel Tetrahydro-β-carboline Derivatives with Phosphodiesterase 5 Inhibitory and Anticancer Properties

Por Mohamed, Heba A., Girgis, Nancy M. R., Wilcken, Rainer, Bauer, Matthias R., Tinsley, Heather N., Gary, Bernard D., Piazza, Gary A., Boeckler, Frank M., Abadi, Ashraf H.
Publicado no J Med Chem (2010)

Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38α Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3

Por Ansideri, Francesco, Macedo, Joana T., Eitel, Michael, El-Gokha, Ahmed, Zinad, Dhafer S., Scarpellini, Camilla, Kudolo, Mark, Schollmeyer, Dieter, Boeckler, Frank M., Blaum, Bärbel S., Laufer, Stefan A., Koch, Pierre
Publicado no ACS Omega (2018)