181 results on '"Boeckler, Frank M."'
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2. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
3. 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
4. Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery
5. Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers
6. Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4
7. In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches
8. Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
9. Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes
10. Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii
11. Trisubstituted and tetrasubstituted pyrazolines as a novel class of cell-growth inhibitors in tumor cells with wild type p53
12. Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
13. Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2
14. Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition
15. Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)
16. Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C
17. Targeted Rescue of a Destabilized Mutant of p53 by an in Silico Screened Drug
18. Inferring multi-target QSAR models with taxonomy-based multi-task learning
19. 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
20. Using halogen bonds to address the protein backbone: a systematic evaluation
21. Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
22. Small-Molecule Intervention At The Dimerization Interface Of Survivin By Novel Rigidized Scaffolds
23. Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking
24. Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets
25. Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C
26. Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery—Construction of a Diversity-Optimized Halogen-Enriched Fragment Library
27. Scaffold Effects on Halogen Bonding Strength
28. Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery
29. Switching Between Bicyclic and Linear Peptides — The Sulfhydryl-Specific Linker TPSMB Enables Reversible Cyclization of Peptides
30. The Symmetric Tetravalent Sulfhydryl-Specific Linker NATBA Facilitates a Combinatorial “Tool Kit” Strategy for Phage Display-Based Selection of Functionalized Bicyclic Peptides
31. Use of DEKOIS 2.0 to gain insights for virtual screening
32. Arylpiperidines as a new class of oxidosqualene cyclase inhibitors
33. Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38α Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3
34. Fluorescence polarization-based competition binding assay for c-Jun N-terminal kinases 1 and 2
35. Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c-Jun N-Terminal Kinase 3
36. Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery.
37. Machine Learning Estimates of Natural Product Conformational Energies
38. Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine
39. Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs
40. Fluorescence polarization-based assays for detecting compounds binding to inactive c-Jun N-terminal kinase 3 and p38α mitogen-activated protein kinase
41. Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53
42. Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond
43. pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening
44. Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere
45. Symmetric dimeric adamantanes for exploring the structure of two viroporins: influenza virus M2 and hepatitis C virus p7.
46. Scaffold Effects on Halogen Bonding Strength
47. Tri-and tetrasubstituted pyrazole derivates: regioisomerism switches activity from p38MAP kinase to important cancer kinases
48. Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore
49. Hitting a Moving Target: Targeting Transient Protein States
50. Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen Bonds
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