Dávid Bajusz

HUN-REN Research Centre for Natural Sciences — Hungary

Computer Science · Physical Sciences

25h-index4.0kcitations83works3.32yr avg
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Research Topics

Computational Drug Discovery Methods(30), Click Chemistry and Applications(11), Cytokine Signaling Pathways and Interactions(10), Chemical Synthesis and Analysis(8), Machine Learning in Materials Science(8)

Publications83 total

Evaluation of single-template ligand-based methods for the discovery of small-molecule nucleic acid binders
Briefings in Bioinformatics·2025Open Access
AI-Assisted Discovery and Optimization of Small Molecule TREM2 Agonists with Functional Microglial Activity
2025Open Access
Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
Allosteric Covalent Inhibitors of the STAT3 Transcription Factor from Virtual Screening
ACS Medicinal Chemistry Letters·2025· 2 citedOpen Access
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments
Journal of Chemical Information and Modeling·2024· 10 citedOpen Access
Rücktitelbild: Target‐Templated Construction of Functional Proteomimetics Using Photo‐Foldamer Libraries (Angew. Chem. 2/2025)
Angewandte Chemie·2024Open Access
Back Cover: Target‐Templated Construction of Functional Proteomimetics Using Photo‐Foldamer Libraries (Angew. Chem. Int. Ed. 2/2025)
Angewandte Chemie International Edition·2024Open Access
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential
Journal of Chemical Information and Modeling·2024· 11 citedOpen Access
Target‐Templated Construction of Functional Proteomimetics Using Photo‐Foldamer Libraries
Angewandte Chemie International Edition·2024· 7 citedOpen Access
Target‐Templated Construction of Functional Proteomimetics Using Photo‐Foldamer Libraries
Angewandte Chemie·2024· 1 citedOpen Access
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?
Journal of Chemical Information and Modeling·2024· 3 citedOpen Access
In Vitro Evaluation of Antipseudomonal Activity and Safety Profile of Peptidomimetic Furin Inhibitors
Biomedicines·2024· 3 citedOpen Access
The PARP inhibitor rucaparib blocks SARS‐CoV‐2 virus binding to cells and the immune reaction in models of COVID‐19
British Journal of Pharmacology·2024· 7 citedOpen Access
Mapping protein binding sites by photoreactive fragment pharmacophores
Communications Chemistry·2024· 7 citedOpen Access
PK/PD investigation of antiviral host matriptase/TMPRSS2 inhibitors in cell models
Scientific Reports·2024· 4 citedOpen Access
Alternative weighting schemes for fine‐tuned extended similarity indices
Journal of Chemometrics·2024Open Access
Alternative weighting schemes for fine-tuned extended similarity index calculations
2024· 1 citedOpen Access
Novel Semisynthetic Glycopeptide Antibiotics with Antiviral Activity Against Zika Virus and Other Emerging Viruses
SSRN Electronic Journal·2024· 1 citedOpen Access
Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors
Journal of Medicinal Chemistry·2023· 13 citedOpen Access
Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones
ChemPhysChem·2023· 1 citedOpen Access
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Frequent Co-authors

Anita Rácz(24), György M. Keserű(24), Károly Héberger(23), György G. Ferenczy(8), Ramón Alain Miranda‐Quintana(7), Elvin D. de Araujo(5), Anna Orlova(4), Richard Moriggl(4), Péter Ábrányi‐Balogh(4), Florian Grebien(3), Patrick T. Gunning(3), László Petri(3), Tı́mea Imre(3), Attila Gere(3), Andrea Scarpino(3), Zoltán Orgován(3), Heidi A. Neubauer(2), Filip Andrić(2), Janez Ilaš(2), Jessica Ebner(2)