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Štekláč, Marek
25  Ergebnisse:
Personensuche X
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1

The effect of Cu(II) ion on antioxidant and DNA‐binding mec..:

Malček Šimunková, Miriama ; Štekláč, Marek ; Raptová, Renáta...
Applied Organometallic Chemistry.  , 2024
Link: https://doi.org/10.1002/..
 
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2

Compromise in Docking Power of Liganded Crystal Structures ..:

Zajaček, Dávid ; Dunárová, Adriána ; Bucinsky, Lukas.
Journal of Chemical Information and Modeling.  64 (2024)  5 - p. 1628-1643 , 2024
Link: https://doi.org/10.1021/..
 
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3

SchNetPack Hyperparameter Optimization for a More Reliable ..:

Matúška, Ján ; Bucinsky, Lukas ; Gall, Marián..
The Journal of Physical Chemistry B.  128 (2024)  20 - p. 4943-4951 , 2024
Link: https://doi.org/10.1021/..
 
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4

DFT studies of camptothecins cytotoxicity IV — active and i..:

Štekláč, Marek ; Breza, Martin
Acta Chimica Slovaca.  16 (2023)  1 - p. 1-11 , 2023
Link: https://doi.org/10.2478/..
 
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5

Advances and critical assessment of machine learning techni..:

Bucinsky, Lukas ; Gall, Marián ; Matúška, Ján..
International Journal of Quantum Chemistry.  123 (2023)  24 - p. , 2023
Link: https://doi.org/10.1002/..
 
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6

DFT studies of camptothecins cytotoxicity III: camptothecin..:

Štekláč, Marek ; Breza, Martin
Acta Chimica Slovaca.  15 (2022)  1 - p. 72-84 , 2022
Link: https://doi.org/10.2478/..
 
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7

DFT studies of camptothecins cytotoxicity II. Protonated la..:

Štekláč, Marek ; Breza, Martin
Computational and Theoretical Chemistry.  1211 (2022)  - p. 113677 , 2022
Link: https://doi.org/10.1016/..
 
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8

Molecular docking and machine learning affinity prediction ..:

Jablonský, Michal ; Štekláč, Marek ; Majová, Veronika...
Biophysical Chemistry.  288 (2022)  - p. 106854 , 2022
Link: https://doi.org/10.1016/..
 
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9

Machine learning prediction of 3CLSARS-CoV-2 docking scores:

Bucinsky, Lukas ; Bortňák, Dušan ; Gall, Marián...
Computational Biology and Chemistry.  98 (2022)  - p. 107656 , 2022
Link: https://doi.org/10.1016/..
 
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10

Cu(II) complexes of flavonoids in solution: Impact of the C..:

Šimunková, Miriama ; Biela, Monika ; Štekláč, Marek...
Journal of Molecular Liquids.  359 (2022)  - p. 119230 , 2022
Link: https://doi.org/10.1016/..
 
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11

DFT studies of the toxicity of alkylphenols to Tetrahymena ..:

Štekláč, Marek ; Breza, Martin
Polyhedron.  207 (2021)  - p. 115360 , 2021
Link: https://doi.org/10.1016/..
 
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12

DFT Studies of Substituted Phenols Cytotoxicity I.Para‐subs..:

Štekláč, Marek ; Breza, Martin
ChemistrySelect.  6 (2021)  28 - p. 7049-7055 , 2021
Link: https://doi.org/10.1002/..
 
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13

DFT studies of the toxicity of 4-substituted 1,2-benzoquino..:

Štekláč, Marek ; Breza, Martin
Polyhedron.  210 (2021)  - p. 115532 , 2021
Link: https://doi.org/10.1016/..
 
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14

On the relation between oxidation states and d-electron pop..:

Štekláč, Marek ; Breza, Martin
Polyhedron.  201 (2021)  - p. 115172 , 2021
Link: https://doi.org/10.1016/..
 
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15

3CLpro and PLpro affinity, a docking study to fight COVID19..:

Štekláč, Marek ; Zajaček, Dávid ; Bučinský, Lukáš
Journal of Molecular Structure.  1245 (2021)  - p. 130968 , 2021
Link: https://doi.org/10.1016/..
 
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