Dávid Bajusz

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Karoly HebergerELKH Research Centre for Natural Sciences, Institute of Excellence, Hungarian Academy of SciencesVerified email at chemres.hu
Anita RáczResearch Centre for Natural Sciences, Budapest, HungaryVerified email at ttk.mta.hu
György M. KeserűHungarian Academy of SciencesVerified email at ttk.mta.hu
Gyorgy FerenczySemmelweis UniversityVerified email at med.semmelweis-univ.hu
Florian GrebienInstitute for Medical Biochemistry - University of Veterinary Medicine ViennaVerified email at vetmeduni.ac.at
Ramón Alain Miranda QuintanaDepartment of Chemistry, University of FloridaVerified email at chem.ufl.edu
Elvin D. de AraujoUniversity of TorontoVerified email at utoronto.ca
Patrick T. GunningCanada Research Chair and Associate Professor of ChemistryVerified email at utoronto.ca
Richard Moriggl http://orcid.org/0000-0...Univ. of Veterinary Medicine, Institute for Animal Breeding and Genetics, Unit for Functional CancerVerified email at vetmeduni.ac.at
Filip AndrićAssitant professor, Faculty of Chemistry, Univeristy of BelgradeVerified email at chem.bg.ac.rs
Attila GereHungarian University of Agriculture and Life SciencesVerified email at uni-mate.hu
István FábiánUniversity of DebrecenVerified email at science.unideb.hu
Marcell Péter TakácsHelmholtz-Zentrum-Dresden-RossendorfVerified email at hzdr.de
József KALMÁRUniversity of DebrecenVerified email at science.unideb.hu
Gábor LenteInstitute of Chemistry, University of PécsVerified email at gamma.ttk.pte.hu
Heidi A. NeubauerUniversity of Veterinary Medicine, ViennaVerified email at vetmeduni.ac.at
Moira RachmanUCSFVerified email at ucsf.edu
Egyed AttilaResearch Centre for Natural SciencesVerified email at ttk.hu
Anasztázia HetényiUniversity of SzegedVerified email at med.u-szeged.hu
Stefan KubicekCeMM Research Center for Molecular Medicine of the Austrian Academy of SciencesVerified email at cemm.oeaw.ac.at

Dávid Bajusz

Research Centre for Natural Sciences

Verified email at ttk.hu - Homepage

Medicinal Chemistry Computational Chemistry Drug Design Molecular Modeling


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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? D Bajusz, A Rácz, K Héberger Journal of Cheminformatics 7, 20, 2015	660	2015
One-versus two-electron oxidation with peroxomonosulfate ion: reactions with iron (II), vanadium (IV), halide ions, and photoreaction with cerium (III) G Lente, J Kalmár, Z Baranyai, A Kun, I Kék, D Bajusz, M Takács, L Veres, ... Inorganic chemistry 48 (4), 1763-1773, 2009	167	2009
Pharmacologic inhibition of STAT5 in acute myeloid leukemia B Wingelhofer, B Maurer, EC Heyes, AA Cumaraswamy, A Berger-Becvar, ... Leukemia 32 (5), 1135-1146, 2018	91	2018
Consistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters A Rácz, D Bajusz, K Héberger SAR and QSAR in Environmental Research 26 (7-9), 683-700, 2015	85	2015
Multivariate assessment of lipophilicity scales—computational and reversed phase thin-layer chromatographic indices F Andrić, D Bajusz, A Rácz, S Šegan, K Héberger Journal of pharmaceutical and biomedical analysis 127, 81-93, 2016	56	2016
Structure-Based Virtual Screening Approaches in Kinase-Directed Drug Discovery. D Bajusz, GG Ferenczy, GM Keserű Current topics in medicinal chemistry 17 (20), 2235-2259, 2017	52	2017
Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints A Rácz, D Bajusz, K Héberger Journal of cheminformatics 10 (1), 1-12, 2018	49	2018
Direct targeting options for STAT3 and STAT5 in cancer A Orlova, C Wagner, ED de Araujo, D Bajusz, HA Neubauer, M Herling, ... Cancers 11 (12), 1930, 2019	40	2019
Effect of dataset size and train/test split ratios in QSAR/QSPR multiclass classification A Rácz, D Bajusz, K Héberger Molecules 26 (4), 1111, 2021	38	2021
Multi-level comparison of machine learning classifiers and their performance metrics A Rácz, D Bajusz, K Héberger Molecules 24 (15), 2811, 2019	34	2019
Is soft independent modeling of class analogies a reasonable choice for supervised pattern recognition? A Rácz, A Gere, D Bajusz, K Héberger RSC advances 8 (1), 10-21, 2018	25	2018
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching D Bajusz, A Rácz, K Héberger Comprehensive Medicinal Chemistry III 3, 329-378, 2017	25*	2017
Modelling methods and cross-validation variants in QSAR: a multi-level analysis$ A Rácz, D Bajusz, K Héberger SAR and QSAR in Environmental Research 29 (9), 661-674, 2018	24	2018
Structural implications of STAT3 and STAT5 SH2 domain mutations ED de Araujo, A Orlova, HA Neubauer, D Bajusz, HS Seo, ... Cancers 11 (11), 1757, 2019	23	2019
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR A Rácz, D Bajusz, K Héberger Molecular informatics 38, 1800154, 2019	22	2019
Comparison of classification methods with “n-class” receiver operating characteristic curves: A case study of energy drinks A Rácz, D Bajusz, M Fodor, K Héberger Chemometrics and Intelligent Laboratory Systems 151, 34-43, 2016	21	2016
Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles A Rácz, F Andrić, D Bajusz, K Héberger Metabolomics 14 (3), 1-9, 2018	19	2018
An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases L Petri, A Egyed, D Bajusz, T Imre, A Hetényi, T Martinek, ... European Journal of Medicinal Chemistry 207, 112836, 2020	18	2020
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening D Bajusz, GG Ferenczy, GM Keseru Journal of chemical information and modeling 56 (1), 234-247, 2016	18	2016
DUckCov: a Dynamic Undocking‐based Virtual Screening Protocol for Covalent Binders M Rachman, A Scarpino, D Bajusz, G Palfy, I Vida, A Perczel, X Barril, ... ChemMedChem 14, 1011-1021, 2019	13	2019

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