F. Boeckler

发表

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

Frank M Boeckler, A. Fersht, A. Joerger, 2008, Proceedings of the National Academy of Sciences.

Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Rainer Wilcken, Frank M Boeckler, A. Fersht, 2012, Proceedings of the National Academy of Sciences.

Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery.

Pierre Koch, Andreas Lange, Rainer Wilcken, 2014, Future medicinal chemistry.

Hitting a moving target: targeting transient protein states.

F. Boeckler, M. Bauer, 2013, Structure.

Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

Rainer Wilcken, Frank M Boeckler, A. Fersht, 2012, Proceedings of the National Academy of Sciences.

Principles and applications of halogen bonding in medicinal chemistry and chemical biology.

A. Joerger, F. Boeckler, R. Wilcken, 2013, Journal of medicinal chemistry.

DDDT_A_224561 4247..4263

Tamer M. Ibrahim, F. Boeckler, Andreas Lange, 2019 .

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

Tamer M. Ibrahim, F. Boeckler, Andreas Lange, 2019, Drug design, development and therapy.

Fluorescence polarization-based competition binding assay for c-Jun N-terminal kinases 1 and 2.

F. Boeckler, P. Koch, F. Ansideri, 2017, Analytical biochemistry.

Fancy bioisosteres: metallocene-derived G-protein-coupled receptor ligands with subnanomolar binding affinity and novel selectivity profiles.

F. Boeckler, P. Gmeiner, H. Hübner, 2005, Journal of medicinal chemistry.

Synthesis, in vitro biological evaluation and in silico studies of certain arylnicotinic acids conjugated with aryl (thio)semicarbazides as a novel class of anti-leishmanial agents.

Tamer M. Ibrahim, F. Boeckler, Mohamed Fares, 2019, European journal of medicinal chemistry.

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

F. Boeckler, J. Heidrich, L. Sperl, 2019, Front. Chem..

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

A. Fersht, A. Joerger, F. Boeckler, 2016, ACS chemical biology.

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

D. Schwarzer, F. Boeckler, P. Koch, 2018, ACS omega.

Fancy bioisosteres: synthesis, SAR, and pharmacological investigations of novel nonaromatic dopamine D3 receptor ligands.

F. Boeckler, P. Gmeiner, H. Hübner, 2005, Bioorganic & medicinal chemistry.

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

A. Fersht, A. Joerger, F. Boeckler, 2015, Structure.

Bicyclic melatonin receptor agonists containing a ring-junction nitrogen: Synthesis, biological evaluation, and molecular modeling of the putative bioactive conformation.

F. Boeckler, K. Davidson, D. Sugden, 2006, Bioorganic & medicinal chemistry.

Exploiting Transient Prote in States for the Design of Small-Molecule Stabilizers of Mutant p 53 Highlights

A. Fersht, A. Joerger, F. Boeckler, 2022 .

Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C.

T. Stehle, F. Boeckler, M. Zimmermann, 2022, RSC medicinal chemistry.

CoMFA and CoMSIA investigations revealing novel insights into the binding modes of dopamine D3 receptor agonists.

F. Boeckler, P. Gmeiner, H. Hübner, 2005, Journal of medicinal chemistry.

Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii

F. Boeckler, M. Zimmermann, M. Hübner, 2022, Marine drugs.

Tri- and tetrasubstituted pyrazole derivates: regioisomerism switches activity from p38MAP kinase to important cancer kinases.

Pierre Koch, Bassam Abu Thaher, Christoph Schächtele, 2012, Journal of Medicinal Chemistry.

The structural evolution of dopamine D3 receptor ligands: structure-activity relationships and selected neuropharmacological aspects.

Peter Gmeiner, F. Boeckler, P. Gmeiner, 2006, Pharmacology & therapeutics.

Synthesis and molecular modeling of novel tetrahydro-β-carboline derivatives with phosphodiesterase 5 inhibitory and anticancer properties.

A. Abadi, H. Tinsley, B. Gary, 2011, Journal of medicinal chemistry.

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

S. Laufer, F. Boeckler, P. Koch, 2018, ACS omega.

Pharmacophore-guided drug discovery investigations leading to bioactive 5-aminotetrahydropyrazolopyridines. Implications for the binding mode of heterocyclic dopamine D3 receptor agonists.

F. Boeckler, P. Gmeiner, H. Hübner, 2005, Journal of medicinal chemistry.

Fancy bioisosteres: synthesis and dopaminergic properties of the endiyne FAUC 88 as a novel non-aromatic D3 agonist.

Harald Hübner, Peter Gmeiner, F. Boeckler, 2005, Bioorganic & medicinal chemistry.

FAUC 213, a highly selective dopamine D4 receptor full antagonist, exhibits atypical antipsychotic properties in behavioural and neurochemical models of schizophrenia

J. Feldon, Weining Zhang, F. Boeckler, 2004, Psychopharmacology.

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

Markus O. Zimmermann, Frank M. Boeckler, Alan R. Fersht, 2012, Journal of the American Chemical Society.

Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c-Jun N-Terminal Kinase 3.

S. Laufer, F. Boeckler, Andreas Lange, 2017, Journal of medicinal chemistry.

Fluorescence polarization-based assays for detecting compounds binding to inactive c-Jun N-terminal kinase 3 and p38α mitogen-activated protein kinase.

F. Boeckler, Andreas Lange, P. Koch, 2016, Analytical biochemistry.

Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond.

Pierre Koch, Andreas Lange, Susanne Hennig, 2015, Journal of the American Chemical Society.

Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

F. Boeckler, M. Zimmermann, Marcel Dammann, 2022, Frontiers in Chemistry.

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

Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, 2013, J. Chem. Inf. Model..

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

Markus O. Zimmermann, Frank M. Boeckler, Alan R. Fersht, 2015, ACS chemical biology.

Structure-selectivity investigations of D2-like receptor ligands by CoMFA and CoMSIA guiding the discovery of D3 selective PET radioligands.

Torsten Kuwert, Harald Hübner, Peter Gmeiner, 2007, Journal of medicinal chemistry.

Dopamine D3 receptor ligands: recent advances in the control of subtype selectivity and intrinsic activity.

Peter Gmeiner, F. Boeckler, P. Gmeiner, 2007, Biochimica et biophysica acta.

Attenuation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) neurotoxicity by the novel selective dopamine D3-receptor partial agonist FAUC 329 predominantly in the nucleus accumbens of mice.

J. Feldon, F. Boeckler, P. Gmeiner, 2003, Biochemical pharmacology.

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

Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, 2020, Frontiers in Chemistry.

Machine Learning Estimates of Natural Product Conformational Energies

Gisbert Schneider, Matthias Rupp, Frank M. Boeckler, 2014, PLoS Comput. Biol..

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

Andreas Zell, Lars Rosenbaum, Frank M. Boeckler, 2013, Journal of Cheminformatics.

Intramolecular signaling in tandem-GAF domains from PDE5 and PDE10 studied with a cyanobacterial adenylyl cyclase reporter.

F. Boeckler, M. Zimmermann, J. Schultz, 2012, Cellular signalling.

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

Markus O. Zimmermann, Frank M. Boeckler, Andreas Lange, 2015, J. Chem. Inf. Model..

Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes.

T. Stehle, F. Boeckler, M. Zimmermann, 2022, Journal of medicinal chemistry.

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

Thomas E. Exner, Markus O. Zimmermann, Frank M. Boeckler, 2016, J. Chem. Inf. Model..

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

Markus O. Zimmermann, Frank M. Boeckler, Andreas Lange, 2013, J. Chem. Inf. Model..

Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds.

Barbara Kirchner, Andreas Lange, Stefan Zahn, 2011, Journal of chemical theory and computation.

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

Frank M. Boeckler, Matthias R. Bauer, Simon M. Vogel, 2011, J. Chem. Inf. Model..

In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches

Muhammad I. Ismail, Tamer M. Ibrahim, F. Boeckler, 2023, Molecules.

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

Muhammad I. Ismail, Tamer M. Ibrahim, F. Boeckler, 2021, Computers in Biology and Medicine.

Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4

F. Boeckler, M. Zimmermann, Sebastian Vaas, 2023, Drug design, development and therapy.

Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity.

Daniel Rauh, Kirsten Storch, Frank M Boeckler, 2013, Journal of medicinal chemistry.

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

Markus O. Zimmermann, Frank M. Boeckler, Andreas Lange, 2012, Journal of Computer-Aided Molecular Design.

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

Thomas E. Exner, Frank M. Boeckler, Knut Baumann, 2015, Journal of Computer-Aided Molecular Design.

Trisubstituted and tetrasubstituted pyrazolines as a novel class of cell-growth inhibitors in tumor cells with wild type p53.

R. Hartmann, A. Abadi, B. Gary, 2013, Bioorganic & medicinal chemistry.

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

Chunlong Ma, Jun Wang, F. Boeckler, 2018, Drug design, development and therapy.

Peter Gmeiner, Harald Lanig, F. Boeckler, 2005, Journal of medicinal chemistry.

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

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

Frank M. Boeckler, Alexander Dörr, Matthias R. Bauer, 2015, J. Chem. Inf. Model..

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

Frank M. Boeckler, Matthias R. Bauer, Tamer M. Ibrahim, 2015, Journal of Cheminformatics.

Scaffold Effects on Halogen Bonding Strength

Andreas Lange, Johannes Heidrich, Markus O Zimmermann, 2019, J. Chem. Inf. Model..

Identification of N,N-arylalkyl-picolinamide derivatives targeting the RNA-binding protein HuR, by combining biophysical fragment-screening and molecular hybridization.

F. Vasile, D. Rossi, S. Collina, 2021, Bioorganic chemistry (Print).

Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

T. Stehle, F. Boeckler, M. Zimmermann, 2023, Journal of medicinal chemistry.

Principles and applications of halogen bonding in medicinal chemistry and chemical biology.

A. Joerger, F. Boeckler, R. Wilcken, 2013, Journal of medicinal chemistry.

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, 2018, J. Chem. Inf. Model..

Validated scoring of halogen bonding in molecular design

Markus O. Zimmermann, Frank M. Boeckler, Andreas Lange, 2014, Journal of Cheminformatics.

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

Markus O. Zimmermann, Frank M. Boeckler, Andreas Lange, 2014, Journal of Cheminformatics.

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

Chunlong Ma, Jun Wang, F. Boeckler, 2018 .

Analogues of FAUC 73 revealing new insights into the structural requirements of nonaromatic dopamine D3 receptor agonists.

Harald Hübner, Peter Gmeiner, F. Boeckler, 2004, Bioorganic & medicinal chemistry.

Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers

F. Boeckler, G. Panos, 2023, Drug design, development and therapy.