Frank M. Boeckler

Institute of Biochemistry — Hungary

Computer Science · Physical Sciences

33h-index4.4kcitations88works3.02yr avg
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Research Topics

Computational Drug Discovery Methods(29), Crystallography and molecular interactions(17), Cancer-related Molecular Pathways(12), Click Chemistry and Applications(10), Machine Learning in Materials Science(10)

Publications87 total

Tamoxifen metabolites acting via BKCa orchestrate the dynamics of K+ and Ca2+ in breast cancer cells
Journal of Biological Chemistry·2025Open Access
A QM-AI Approach for the Acceleration of Accurate Assessments of Halogen-π Interactions by Training Neural Networks
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
Standards for Computational Methods in Drug Design and Discovery: Simplified Guidance for Authors and Reviewers
Drug Design Development and Therapy·2025Open Access
Benchmarking the Structure-Based Virtual Screening Performance of Wild-Type and Resistant PfDHFR Using Docking and Machine Learning Re-Scoring
Drug Design Development and Therapy·2025· 1 citedOpen Access
Design, Synthesis, and Molecular Evaluation of S<sub>N</sub>Ar‐Reactive <i>N</i>‐(6‐Fluoro‐3‐Nitropyridin‐2‐yl)Isoquinolin‐3‐Amines as Covalent USP7 Inhibitors Reveals an Unconventional Binding Mode
Archiv der Pharmazie·2025Open Access
Comparison of QM Methods for the Evaluation of Halogen−π Interactions for Large-Scale Data Generation
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
SNAr Reactive Pyrazine Derivatives as p53-Y220C Cleft Binders with Diverse Binding Modes
Drug Design Development and Therapy·2025Open Access
Screening of Covalent Kinase Inhibitors Yields Hits for Cysteine Protease USP7 / HAUSP
Drug Design Development and Therapy·2025· 2 citedOpen Access
Covalent Fragments Acting as Tyrosine Mimics for Mutant p53-Y220C Rescue by Nucleophilic Aromatic Substitution
ACS Pharmacology & Translational Science·2024· 4 citedOpen Access
Halogen Bonding on Water─A Drop in the Ocean?
Journal of Chemical Theory and Computation·2024· 7 cited
Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53
Drug Design Development and Therapy·2024· 15 citedOpen Access
Principles and Applications of CF<sub>2</sub>X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery
Journal of Medicinal Chemistry·2023· 46 citedOpen Access
Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers
Drug Design Development and Therapy·2023· 26 citedOpen Access
Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4
Drug Design Development and Therapy·2023· 3 citedOpen Access
In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches
Molecules·2023· 6 citedOpen Access
Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes
Journal of Medicinal Chemistry·2022· 19 citedOpen Access
Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii
Marine Drugs·2022· 10 citedOpen Access
Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)
Frontiers in Chemistry·2022· 8 citedOpen Access
Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C
RSC Medicinal Chemistry·2022· 11 citedOpen Access
Identification of N,N-arylalkyl-picolinamide derivatives targeting the RNA-binding protein HuR, by combining biophysical fragment-screening and molecular hybridization
Bioorganic Chemistry·2021· 16 cited
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Frequent Co-authors

Markus O. Zimmermann(15), Peter Gmeiner(14), Rainer Wilcken(13), Andreas Lange(12), Matthias R. Bauer(12), Andreas C. Joerger(8), Harald Hübner(8), Alan R. Fersht(7), Pierre Koch(7), Tamer M. Ibrahim(6), Stefan Zahn(5), Stefan Laufer(5), Trevor J. Rutherford(4), Johannes Heidrich(4), Francesco Ansideri(4), Thomas E. Exner(4), Simon Vogel(3), Thilo Stehle(3), Karin Schlotter(3), Ahmed El‐Gokha(3)