| Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? D Bajusz, A Rácz, K Héberger Journal of cheminformatics 7, 1-13, 2015 | 1470 | 2015 |
| 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 | 290 | 2021 |
| Multi-level comparison of machine learning classifiers and their performance metrics A Rácz, D Bajusz, K Héberger Molecules 24 (15), 2811, 2019 | 123 | 2019 |
| 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 | 118 | 2015 |
| Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints A Rácz, D Bajusz, K Héberger Journal of cheminformatics 10, 1-12, 2018 | 109 | 2018 |
| 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 | 69 | 2016 |
| Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching D Bajusz, A Rácz, K Héberger Comprehensive Medicinal Chemistry 3, 329-378, 2017 | 68* | 2017 |
| Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics† RA Miranda-Quintana, D Bajusz, A Rácz, K Héberger Journal of cheminformatics 13 (1), 32, 2021 | 55 | 2021 |
| Intercorrelation limits in molecular descriptor preselection for QSAR/QSPR A Rácz, D Bajusz, K Héberger Molecular informatics 38 (8-9), 1800154, 2019 | 52 | 2019 |
| Comparison of descriptor-and fingerprint sets in machine learning models for ADME-Tox targets Á Orosz, K Héberger, A Rácz Frontiers in Chemistry 10, 852893, 2022 | 49 | 2022 |
| 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 | 49 | 2018 |
| 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 | 44 | 2018 |
| Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection RA Miranda-Quintana, A Rácz, D Bajusz, K Héberger Journal of Cheminformatics 13 (1), 33, 2021 | 43 | 2021 |
| Comparison of antioxidant capacity assays with chemometric methods A Rácz, N Papp, E Balogh, M Fodor, K Héberger Analytical Methods 7 (10), 4216-4224, 2015 | 40 | 2015 |
| Machine learning models for classification tasks related to drug safety A Rácz, D Bajusz, RA Miranda-Quintana, K Héberger Molecular Diversity 25 (3), 1409-1424, 2021 | 39 | 2021 |
| Reagent-free total protein quantification of intact extracellular vesicles by attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy V Szentirmai, A Wacha, C Németh, D Kitka, A Rácz, K Héberger, J Mihály, ... Analytical and bioanalytical chemistry 412, 4619-4628, 2020 | 38 | 2020 |
| Molecular dynamics simulations and diversity selection by extended continuous similarity indices A Rácz, LM Mihalovits, D Bajusz, K Héberger, RA Miranda-Quintana Journal of Chemical Information and Modeling 62 (14), 3415-3425, 2022 | 37 | 2022 |
| Quantitative determination of coenzyme Q10 from dietary supplements by FT-NIR spectroscopy and statistical analysis A Rácz, A Vass, K Héberger, M Fodor Analytical and Bioanalytical Chemistry 407, 2887-2898, 2015 | 32 | 2015 |
| Quantitative determination and classification of energy drinks using near-infrared spectroscopy A Rácz, K Héberger, M Fodor Analytical and Bioanalytical Chemistry, 2016 | 30 | 2016 |
| Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles A Rácz, F Andrić, D Bajusz, K Héberger Metabolomics 14, 1-9, 2018 | 29 | 2018 |
Karoly HebergerELKH Research Centre for Natural Sciences, Institute of Excellence, Hungarian Academy of SciencesE-mailová adresa ověřena na: chemres.hu
