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Antifungal, anticancer, and docking studies of colchiceine complexes with monovalent metal cation salts.
- Published in:
- Chemical Biology & Drug Design, 2019, v. 94, n. 5, p. 1930, doi. 10.1111/cbdd.13583
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- Publication type:
- Article
Impact of the Substitution Pattern at the Basic Center and Geometry of the Amine Fragment on 5-HT 6 and D 3 R Affinity in the 1 H -Pyrrolo[3,2- c ]quinoline Series.
- Published in:
- Molecules, 2023, v. 28, n. 3, p. 1096, doi. 10.3390/molecules28031096
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- Publication type:
- Article
Isomeric Activity Cliffs—A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands.
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- Molecules, 2023, v. 28, n. 2, p. 490, doi. 10.3390/molecules28020490
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- Publication type:
- Article
Fast and Noninvasive Hair Test for Preliminary Diagnosis of Mood Disorders.
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- Molecules, 2022, v. 27, n. 16, p. 5318, doi. 10.3390/molecules27165318
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- Publication type:
- Article
Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations.
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- Molecules, 2022, v. 27, n. 3, p. 1005, doi. 10.3390/molecules27031005
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- Publication type:
- Article
N -Skatyltryptamines—Dual 5-HT 6 R/D 2 R Ligands with Antipsychotic and Procognitive Potential.
- Published in:
- Molecules, 2021, v. 26, n. 15, p. 4605, doi. 10.3390/molecules26154605
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- Publication type:
- Article
Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors.
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- Molecules, 2021, v. 26, n. 6, p. 1607, doi. 10.3390/molecules26061607
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- Publication type:
- Article
The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor.
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- Molecules, 2020, v. 25, n. 1, p. 91, doi. 10.3390/molecules25010091
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- Publication type:
- Article
Are the Hydantoin-1,3,5-triazine 5-HT6R Ligands a Hope to a Find New Procognitive and Anti-Obesity Drug? Considerations Based on Primary In Vivo Assays and ADME-Tox Profile In Vitro.
- Published in:
- Molecules, 2019, v. 24, n. 24, p. 4472, doi. 10.3390/molecules24244472
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- Publication type:
- Article
Computer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT6 Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo.
- Published in:
- Molecules, 2018, v. 23, n. 10, p. 2529, doi. 10.3390/molecules23102529
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- Publication type:
- Article
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).
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- Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1789, doi. 10.1007/s00894-010-0740-6
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- Publication type:
- Article
The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor—MD and FMO/PIEDA Studies.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 2, p. 746, doi. 10.3390/ijms25020746
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- Article
Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 13, p. 4793, doi. 10.3390/ijms21134793
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- Publication type:
- Article
Influence of Fluorine Substitution on Nonbonding Interactions in Selected Para‐Halogeno Anilines.
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- ChemPhysChem, 2021, v. 22, n. 20, p. 2115, doi. 10.1002/cphc.202100383
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- Publication type:
- Article
The Effect of Carboxamide/Sulfonamide Replacement in Arylpiperazinylalkyl Derivatives on Activity to Serotonin and Dopamine Receptors.
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- Archiv der Pharmazie, 2017, v. 350, n. 10, p. n/a, doi. 10.1002/ardp.201700090
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- Publication type:
- Article
The influence of negative training set size on machine learning-based virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-32
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- Publication type:
- Article
The influence of negative training set size on machine learning-based virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-32
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- Publication type:
- Article
The influence of the inactives subset generation on the performance of machine learning methods.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-17
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- Publication type:
- Article
The influence of hashed fingerprints density on the machine learning methods performance.
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- 2013
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- Publication type:
- Conference Paper
The influence of training actives/inactives ratio on machine learning performance.
- Published in:
- 2013
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- Publication type:
- Conference Paper
ONIOM and FMO‐EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25617
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- Publication type:
- Article
Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors.
- Published in:
- Biomolecules (2218-273X), 2021, v. 11, n. 11, p. 1647, doi. 10.3390/biom11111647
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- Publication type:
- Article
Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow.
- Published in:
- Molecules, 2023, v. 28, n. 8, p. 3531, doi. 10.3390/molecules28083531
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- Publication type:
- Article
2D SIFt: a matrix of ligand-receptor interactions.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00545-9
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- Publication type:
- Article
The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening.
- Published in:
- PLoS ONE, 2017, v. 12, n. 4, p. 1, doi. 10.1371/journal.pone.0175410
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- Publication type:
- Article
The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2017, v. 73, n. 2, p. 188, doi. 10.1107/S205252061700138X
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- Publication type:
- Article
The synthesis of novel thioderivative chalcones and their influence on NF-κB, STAT3 and NRF2 signaling pathways in colorectal cancer cells.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-18981-4
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- Publication type:
- Article
Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT<sub>1A</sub>, 5-HT<sub>7</sub>, and D<sub>2</sub> receptor ligands.
- Published in:
- Chemistry Central Journal, 2018, v. 12, n. 1, p. 1, doi. 10.1186/s13065-018-0422-5
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- Publication type:
- Article
An Algorithm to Identify Target-Selective Ligands – A Case Study of 5-HT7/5-HT1A Receptor Selectivity.
- Published in:
- 2016
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- Publication type:
- Case Study
Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3995-6
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- Publication type:
- Article