Items where Author is "Bajusz, Dávid"

Article

Szalai, Tibor Viktor and Di Lorenzo, Vincenzo and Péczka, Nikolett and Mihalovits, Levente Márk and Petri, László and Ashraf, Qirat F. and de Araujo, Elvin D. and Honti, Viktor and Bajusz, Dávid and Keserű, György Miklós (2025) Allosteric Covalent Inhibitors of the STAT3 Transcription Factor from Virtual Screening. ACS MEDICINAL CHEMISTRY LETTERS, 16 (6). pp. 991-997. ISSN 1948-5875

Wéber, Edit and Ábrányi-Balogh, Péter and Nagymihály, Bence and Karancsiné Menyhárd, Dóra and Péczka, Nikolett and Gadanecz, Márton and Schlosser, Gitta (Vácziné) and Orgován, Zoltán and Bogár, Ferenc and Bajusz, Dávid and Kecskeméti, Gábor and Szabó, Zoltán and Bartus, Éva and Tököli, Attila and Tóth, Gábor and Szalai, Tibor V. and Takács, Tamás and de Araujo, Elvin and Buday, László and Perczel, András and Martinek, Tamás and Keserű, György Miklós (2025) Target‐templated Construction of Functional Proteomimetics Using Photo‐foldamer Libraries. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64 (2). No.-e202410435. ISSN 1433-7851

Szalai, Tibor Viktor and Péczka, Nikolett and Sipos-Szabó, Levente and Petri, László and Bajusz, Dávid and Keserű, György Miklós (2025) Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65 (14). pp. 7734-7748. ISSN 1549-9596

Ábrányi-Balogh, Péter and Bajusz, Dávid and Keserű, György Miklós (2024) Mapping protein binding sites by photoreactive fragment pharmacophores. COMMUNICATIONS CHEMISTRY, 7. No.-168. ISSN 2399-3669

López Pérez, Kenneth and Rácz, Anita and Bajusz, Dávid and Gonzalez, Camila and Héberger, Károly and Miranda‐Quintana, Ramón Alain (2024) Alternative weighting schemes for fine‐tuned extended similarity indices. JOURNAL OF CHEMOMETRICS, 38 (9). No.-e3558. ISSN 0886-9383

Peter, Sonja and Siragusa, Lydia and Thomas, Morgan and Palomba, Tommaso and Cross, Simon and O’Boyle, Noel M. and Bajusz, Dávid and Ferenczy, György and Keserű, György Miklós and Bottegoni, Giovanni and Bender, Brian and Chen, Ijen and De Graaf, Chris (2024) Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64 (21). pp. 8176-8192. ISSN 1549-9596

Szalai, Tibor Viktor and Bajusz, Dávid and Börzsei, Rita and Zsidó, Balázs Zoltán and Ilaš, Janez and Ferenczy, György and Hetényi, Csaba and Keserű, György Miklós (2024) Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64 (23). pp. 8980-8998. ISSN 1549-9596

Keeley, Aaron Brian and Kopranovic, Aleksandra and Di Lorenzo, Vincenzo and Ábrányi-Balogh, Péter and Jänsch, Niklas and Lai, Linh N. and Petri, László and Orgován, Zoltán and Pölöske, Daniel and Orlova, Anna and Németh, András György and Desczyk, Charlotte and Imre, Timea and Bajusz, Dávid and Moriggl, Richard and Meyer-Almes, Franz-Josef and Keserű, György Miklós (2024) Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors. JOURNAL OF MEDICINAL CHEMISTRY, 67 (1). pp. 572-585. ISSN 0022-2623

Mihalovits, Levente Márk and Szalai, Tibor Viktor and Bajusz, Dávid and Keserű, György Miklós (2024) Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64 (23). pp. 8963-8979. ISSN 1549-9596

Maluck, Sara and Bobrovsky, Rivka and Poór, Miklós and Lange, Roman W. and Steinmetzer, Torsten and Jerzsele, Ákos and Adorján, András and Bajusz, Dávid and Rácz, Anita and Pászti-Gere, Erzsébet (2024) In Vitro Evaluation of Antipseudomonal Activity and Safety Profile of Peptidomimetic Furin Inhibitors. BIOMEDICINES, 12 (9). No.-2075. ISSN 2227-9059

Ábrányi-Balogh, Péter and Bajusz, Dávid and Orgován, Zoltán and Keeley, Aaron Brian and Petri, László and Péczka, Nikolett and Szalai, Tibor Viktor and Pálfy, Gyula and Gadanecz, Márton and Grant, Emma K. and Imre, Tímea and Takács, Tamás and Randelovic, Ivan and Baranyi, Marcell and Marton, András Dénes and Schlosser, Gitta (Vácziné) and Ashraf, Qirat F. and de Araujo, Elvin D. and Karancsi, Tamás and Buday, László and Tóvári, József and Perczel, András and Bush, Jacob T. and Keserű, György Miklós (2024) Mapping protein binding sites by photoreactive fragment pharmacophores. COMMUNICATIONS CHEMISTRY, 7 (1). No. 168. ISSN 2399-3669

Mihalovits, Levente Márk and Kollár, Levente and Bajusz, Dávid and Knez, Damijan and Bozovičar, Krištof and Imre, Timea and Ferenczy, György and Gobec, Stanislav and Keserű, György Miklós (2024) Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones. CHEMPHYSCHEM: A EUROPEAN JOURNAL OF CHEMICAL PHYSICS AND PHYSICAL CHEMISTRY, 25 (1). No. e202300596. ISSN 1439-4235

Papp, Henrietta and Tóth, Emese and Bovári-Biri, Judit and Bánfai, Krisztina and Juhász, Péter and Mahdi, M. and Russo, L.C. and Bajusz, Dávid and Sipos, Adrienn and Petri, László and Szalai, Tibor Viktor and Kemény, Ágnes and Madai, Mónika and Kuczmog, Anett and Batta, Gyula and Mózner, Orsolya and Vaskó, Dorottya and Hirsch, Edit and Bohus, P. and Méhes, Gábor and Tőzsér, József and Curtin, N.J. and Helyes, Zsuzsanna and Tóth, A. and Hoch, N.C. and Jakab, Ferenc and Keserű, György Miklós and Pongrácz, Judit and Bay, Péter (2024) 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. ISSN 0007-1188

Gamba, Dávid and van Eijk, Nicholas and Lányi, Katalin and Monostory, Katalin and Steinmetzer, Torsten and Marosi, András and Rácz, Anita and Bajusz, Dávid and Kruhl, Diana and Böttcher-Friebertshäuser, Eva and Pásztiné Gere, Erzsébet (2024) PK/PD investigation of antiviral host matriptase/TMPRSS2 inhibitors in cell models. SCIENTIFIC REPORTS, 14 (1). No.-16621. ISSN 2045-2322

Godoy, Andre Schutzer and Minali Nakamura, Aline and Douangamath, Alice and Song, Yun and Noske, Gabriela Dias and Bajusz, Dávid and Borbás, Anikó and Keserű, György Miklós (2023) Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. NUCLEIC ACIDS RESEARCH, 51 (10). pp. 5255-5270. ISSN 0305-1048

Bajusz, Dávid and Pándy-Szekeres, Gáspár and Takács, Ágnes and de Araujo, Elvin D. and Keserű, György Miklós (2023) SH2db, an information system for the SH2 domain. NUCLEIC ACIDS RESEARCH, 51 (W1). W542-W552. ISSN 0305-1048

Rácz, Anita and Palkó, Roberta and Csányi, Dorottya and Riedl, Zsuzsanna and Bajusz, Dávid and Keserű, György Miklós (2022) Consensus Virtual Screening Identified [1,2,4]Triazolo[1,5-b]isoquinolines As MELK Inhibitor Chemotypes. CHEMMEDCHEM, 17 (2). ISSN 1860-7179

Wakefield, Amanda E. and Bajusz, Dávid and Kozakov, Dima and Keserű, György Miklós and Vajda, Sandor (2022) Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62 (20). pp. 4937-4954. ISSN 1549-9596

Rácz, Anita and Dunn, Timothy B. and Bajusz, Dávid and Kim, Taewon D. and Miranda-Quintana, Ramón Alain and Héberger, Károly (2022) Extended continuous similarity indices: theory and application for QSAR descriptor selection. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 36 (3). pp. 157-173. ISSN 0920-654X

Bajusz, Dávid and Keserű, György Miklós (2022) Maximizing the integration of virtual and experimental screening in hit discovery. EXPERT OPINION IN DRUG DISCOVERY, 17 (6). pp. 629-640. ISSN 1746-0441

Rácz, Anita and Mihalovits, Levente Márk and Bajusz, Dávid and Héberger, Károly and Miranda-Quintana, Ramón Alain (2022) Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62 (14). pp. 3415-3425. ISSN 1549-9596

Bakai-Bereczki, Ilona and Vimberg, Vladimir and Lőrincz, Eszter Boglárka and Papp, Henrietta and Nagy, Lajos and Kéki, Sándor and Batta, Gyula and Hajdú, István and Bajusz, Dávid and Petri, László and Jakab, Ferenc and Keserű, György Miklós and Herczegh, Pál and Borbás, Anikó (2022) Semisynthetic teicoplanin derivatives with dual antimicrobial activity against SARS-CoV-2 and multiresistant bacteria. SCIENTIFIC REPORTS, 12 (1). ISSN 2045-2322

Miranda‐Quintana, Ramón Alain and Bajusz, Dávid and Rácz, Anita and Héberger, Károly (2021) Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery? MOLECULAR INFORMATICS, 40 (7). No.-2060017. ISSN 1868-1743

Bajusz, Dávid and Bognár, Zsolt and Ebner, Jessica and Grebien, Florian and Keserű, György Miklós (2021) Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22 (18). ISSN 1661-6596

Kollár, Levente and Gobec, Martina and Szilágyi, Bence and Proj, Matic and Knez, Damijan and Ábrányi-Balogh, Péter and Petri, László and Imre, Tímea and Bajusz, Dávid and Ferenczy, György and Keserű, György Miklós (2021) Discovery of selective fragment-sized immunoproteasome inhibitors. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 219. No.-113455. ISSN 0223-5234

Gere, Attila and Bajusz, Dávid and Biró, Barbara and Rácz, Anita (2021) Discrimination Ability of Assessors in Check-All-That-Apply Tests: Method and Product Development. FOODS, 10 (5). ISSN 2304-8158

Kemenesi, Gábor and Tóth, Gábor Endre and Bajusz, Dávid and Keserű, György Miklós and Terhes, Gabriella and Burián, Katalin and Zeghbib, Safia and Somogyi, Balázs Antal and Jakab, Ferenc (2021) Effect of An 84-bp Deletion of the Receptor-Binding Domain on the ACE2 Binding Affinity of the SARS-CoV-2 Spike Protein: An In Silico Analysis. GENES, 12 (2). No.-194. ISSN 2073-4425

Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2021) Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification. MOLECULES, 26 (4). No.-1111. ISSN 1420-3049

Bajusz, Dávid and Wade, Warren S. and Satała, Grzegorz and Bojarski, Andrzej J. and Ilaš, Janez and Papp, Henrietta and Jakab, Ferenc and Keserű, György Miklós (2021) Exploring protein hotspots by optimized fragment pharmacophores. NATURE COMMUNICATIONS, 12 (1). ISSN 2041-1723

Bajusz, Dávid and Miranda-Quintana, Ramón Alain and Rácz, Anita and Héberger, Károly (2021) Extended many-item similarity indices for sets of nucleotide and protein sequences. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19. pp. 3628-3639. ISSN 2001-0370

Miranda-Quintana, Ramón Alain and Bajusz, Dávid and Rácz, Anita and Héberger, Károly (2021) Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics. JOURNAL OF CHEMINFORMATICS, 13 (1). No.-32. ISSN 1758-2946

Miranda-Quintana, Ramón Alain and Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2021) Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection. JOURNAL OF CHEMINFORMATICS, 13 (1). No.-33. ISSN 1758-2946

Rácz, Anita and Bajusz, Dávid and Miranda-Quintana, Ramón Alain and Héberger, Károly (2021) Machine learning models for classification tasks related to drug safety. MOLECULAR DIVERSITY, 25 (3). pp. 1409-1424. ISSN 1381-1991

Gere, Attila and Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2021) Multicriteria decision making for evergreen problems in food science by sum of ranking differences. FOOD CHEMISTRY, 344. No.-128617. ISSN 0308-8146

Bakai-Bereczki, Ilona and Papp, Henrietta and Kuczmog, Anett and Madai, Mónika and Nagy, Veronika and Agócs, Attila and Batta, Gyula and Milánkovits, Márton and Ostorházi, Eszter and Hajdú, István and Bajusz, Dávid and Keserű, György Miklós and Jakab, Ferenc and Herczegh, Pál and Borbás, Anikó (2021) Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates Inhibit SARS-CoV-2 Replication. PHARMACEUTICALS, 14 (11). ISSN 1424-8247

Rachman, Moira and Bajusz, Dávid and Hetényi, Anasztázia and Scarpino, Andrea and Merő, Balázs László and Egyed, Attila and Buday, László and Keserű, György Miklós (2020) Discovery of a novel kinase hinge binder fragment by dynamic undocking. RSC Medicinal Chemistry, 11 (5). pp. 552-558. ISSN 2632-8682

Petri, László and Egyed, Attila and Bajusz, Dávid and Imre, Timea and Hetényi, Anasztázia and Martinek, Tamás and Ábrányi-Balogh, Péter and Keserű, György M. (2020) An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 207. pp. 1-9. ISSN 0223-5234 (print); 1768-3254 (online)

Rachman, Moira and Scarpino, Andrea and Bajusz, Dávid and Pálfy, Gyula and Vida, István and Perczel, András and Barril, Xavier and Keserű, György Miklós (2019) DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders. CHEMMEDCHEM, 14 (10). pp. 1011-1021. ISSN 1860-7179

Rácz, Anita and Andric, Filip and Bajusz, Dávid and Héberger, Károly (2018) Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles. METABOLOMICS, 14 (29). ISSN 1573-3882

Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2018) Modeling methods and cross-validation variants in QSAR modeling: A multi-level analysis. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. ISSN 1062-936X

Rácz, Anita and Bajusz, Dávid and Fodor, Marietta and Héberger, Károly (2016) Comparison of classification methods with “n-class” receiver operating characteristic curves: A case study of energy drinks. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 151. pp. 35-43. ISSN 0169-7439

Andrić, Filip and Bajusz, Dávid and Rácz, Anita and Šegan, Sandra and Héberger, Károly (2016) Multivariate assessment of lipophilicity scales—computational and reversed phase thin-layer chromatographic indices. Journal of Pharmaceutical and Biomedical Analysis, 127. pp. 81-93. ISSN 0731-7085

Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2015) Consistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 26 (7-9). pp. 683-700. ISSN 1062-936X

Book Section

Rácz, Anita and Bajusz, Dávid and Héberger, Károly (2018) Chemometrics in Analytical Chemistry. In: Applied Chemoinformatics: Achievements and Future Opportunities. Wiley-VCH Verlag GmbH & Co. KGaA, pp. 471-499. ISBN 9783527806539

Bajusz, Dávid and Rácz, Anita and Héberger, Károly (2017) Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching. In: Comprehensive Medicinal Chemistry. Elsevier, Amsterdam, pp. 329-378. ISBN 978-0-12-803200-8

Héberger, Károly and Rácz, Anita and Bajusz, Dávid (2017) Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models? In: Advances in QSAR Modeling. Challenges and Advances in Computational Chemistry and Physics (24). Springer International Publishing, Amsterdam, pp. 89-104. ISBN 978-3-319-56850-8