Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification von Racz, Anita, Bajusz, David, Heberger, Karoly

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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? von Bajusz, Dávid, Rácz, Anita, Héberger, Károly

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Multi-Level Comparison of Machine Learning Classifiers and Their Performance Metrics von Rácz, Anita, Bajusz, Dávid, Héberger, Károly

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Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints von Rácz, Anita, Bajusz, Dávid, Héberger, Károly

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Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR von Rácz, Anita, Bajusz, Dávid, Héberger, Károly

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Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics von Miranda-Quintana, Ramón Alain, Bajusz, Dávid, Rácz, Anita, Héberger, Károly

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Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices von Rácz, Anita, Mihalovits, Levente M., Bajusz, Dávid, Héberger, Károly, Miranda-Quintana, Ramón Alain

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Exploring protein hotspots by optimized fragment pharmacophores von Bajusz, Dávid, Wade, Warren S., Satała, Grzegorz, Bojarski, Andrzej J., Ilaš, Janez, Ebner, Jessica, Grebien, Florian, Papp, Henrietta, Jakab, Ferenc, Douangamath, Alice, Fearon, Daren, von Delft, Frank, Schuller, Marion, Ahel, Ivan, Wakefield, Amanda, Vajda, Sándor, Gerencsér, János, Pallai, Péter, Keserű, György M.

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Machine learning models for classification tasks related to drug safety von Rácz, Anita, Bajusz, Dávid, Miranda-Quintana, Ramón Alain, Héberger, Károly

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Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection von Miranda-Quintana, Ramón Alain, Rácz, Anita, Bajusz, Dávid, Héberger, Károly

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Multicriteria decision making for evergreen problems in food science by sum of ranking differences von Gere, Attila, Rácz, Anita, Bajusz, Dávid, Héberger, Károly

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Conservation of Allosteric Ligand Binding Sites in G‑Protein Coupled Receptors von Wakefield, Amanda E., Bajusz, Dávid, Kozakov, Dima, Keserű, György M., Vajda, Sandor

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Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking von Bajusz, Dávid, Rácz, Anita, Héberger, Károly

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Extended continuous similarity indices: theory and application for QSAR descriptor selection von Rácz, Anita, Dunn, Timothy B., Bajusz, Dávid, Kim, Taewon D., Miranda-Quintana, Ramón Alain, Héberger, Károly

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Direct Targeting Options for STAT3 and STAT5 in Cancer von Orlova, Anna, Wagner, Christina, de Araujo, Elvin D, Bajusz, Dávid, Neubauer, Heidi A, Herling, Marco, Gunning, Patrick T, Keserű, György M, Moriggl, Richard

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Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential von Peter, Sonja, Siragusa, Lydia, Thomas, Morgan, Palomba, Tommaso, Cross, Simon, O’Boyle, Noel M., Bajusz, Dávid, Ferenczy, György G., Keserű, György M., Bottegoni, Giovanni, Bender, Brian, Chen, Ijen, De Graaf, Chris

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PK/PD investigation of antiviral host matriptase/TMPRSS2 inhibitors in cell models von Gamba, Dávid, van Eijk, Nicholas, Lányi, Katalin, Monostory, Katalin, Steinmetzer, Torsten, Marosi, András, Rácz, Anita, Bajusz, Dávid, Kruhl, Diana, Böttcher-Friebertshäuser, Eva, Pászti-Gere, Erzsébet

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Human Serum Albumin Binding in a Vial: A Novel UV-pH Titration Method To Assist Drug Design von Dargó, Gergő, Bajusz, Dávid, Simon, Kristóf, Müller, Judit, Balogh, György T

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Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors von Keeley, Aaron B., Kopranovic, Aleksandra, Di Lorenzo, Vincenzo, Ábrányi-Balogh, Péter, Jänsch, Niklas, Lai, Linh N., Petri, László, Orgován, Zoltán, Pölöske, Daniel, Orlova, Anna, Németh, András György, Desczyk, Charlotte, Imre, Tímea, Bajusz, Dávid, Moriggl, Richard, Meyer-Almes, Franz-Josef, Keserü, György M.

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Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? von Mihalovits, Levente M, Szalai, Tibor V, Bajusz, Dávid, Keserű, György M

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