Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5‑HT7R von Kurczab, Rafał

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The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor von Kurczab, Rafał, Kucwaj-Brysz, Katarzyna, Śliwa, Paweł

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Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5-HT 7 R von Kurczab, Rafał

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Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme von Kurczab, Rafał, Mitoraj, Mariusz P, Michalak, Artur, Ziegler, Tom

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Mutual Support of Ligand- and Structure-Based Approaches-To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors von Podlewska, Sabina, Kurczab, Rafal

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Hydrogen Bonds with Fluorine in Ligand-Protein Complexes-the PDB Analysis and Energy Calculations von Pietruś, Wojciech, Kafel, Rafał, Bojarski, Andrzej J, Kurczab, Rafał

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Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5‑HT7 Receptor von Kurczab, Rafał, Canale, Vittorio, Satała, Grzegorz, Zajdel, Paweł, Bojarski, Andrzej J

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The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor-MD and FMO/PIEDA Studies von Śliwa, Paweł, Dziurzyńska, Magdalena, Kurczab, Rafał, Kucwaj-Brysz, Katarzyna

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From NMR to AI: Designing a Novel Chemical Representation to Enhance Machine Learning Predictions of Physicochemical Properties von Leniak, Arkadiusz, Pietruś, Wojciech, Kurczab, Rafał

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Salt Bridge in Ligand–Protein ComplexesSystematic Theoretical and Statistical Investigations von Kurczab, Rafał, Śliwa, Paweł, Rataj, Krzysztof, Kafel, Rafał, Bojarski, Andrzej J

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The synthesis of novel thioderivative chalcones and their influence on NF-κB, STAT3 and NRF2 signaling pathways in colorectal cancer cells von Papierska, Katarzyna, Krajka-Kuźniak, Violetta, Kleszcz, Robert, Stefański, Tomasz, Kurczab, Rafał, Kubicki, Maciej

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Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design von Warszycki, Dawid, Struski, Łukasz, Śmieja, Marek, Kafel, Rafał, Kurczab, Rafał

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Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands von Pietruś, Wojciech, Kurczab, Rafał, Warszycki, Dawid, Bojarski, Andrzej J, Bajorath, Jürgen

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The evaluation of QM/MM‐driven molecular docking combined with MM/GBSA calculations as a halogen‐bond scoring strategy von Kurczab, Rafał

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The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening von Kurczab, Rafał, Bojarski, Andrzej J

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Honey differentiation with FTIR-ATR spectroscopy – Comparison with physicochemical parameters of a Polish honey sample set von Halagarda, Michał, Zaczyk, Mieczysław, Popek, Stanisław, Pedan, Vasilisa, Kurczab, Rafał, Rohn, Sascha

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Mining anion-aromatic interactions in the Protein Data Bank von Kuzniak-Glanowska, Emilia, Glanowski, Micha, Kurczab, Rafa, Bojarski, Andrzej J, Podgajny, Robert

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2D SIFt: a matrix of ligand-receptor interactions von Mordalski, Stefan, Wojtuch, Agnieszka, Podolak, Igor, Kurczab, Rafał, Bojarski, Andrzej J.

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Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow von Pietruś, Wojciech, Stypik, Mariola, Zagozda, Marcin, Banach, Martyna, Gurba-Bryśkiewicz, Lidia, Maruszak, Wioleta, Leniak, Arkadiusz, Kurczab, Rafał, Ochal, Zbigniew, Dubiel, Krzysztof, Wieczorek, Maciej

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Fast and Noninvasive Hair Test for Preliminary Diagnosis of Mood Disorders von Świądro-Piętoń, Magdalena, Morawiec, Kai A, Wójtowicz, Anna, Świądro, Sara, Kurczab, Rafał, Dudek, Dominika, Wietecha-Posłuszny, Renata

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