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Štekláč, Marek
25
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Online (25)
Mediatypes
Articles (Online) (18)
OpenAccess-fulltext (7)
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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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
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/..
?
7
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/..
?
8
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/..
?
9
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/..
?
10
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/..
?
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/..
?
12
DFT studies of camptothecins cytotoxicity I. Active and ina..:
Štekláč, Marek
;
Breza, Martin
Computational and Theoretical Chemistry. 1206 (2021) - p. 113461 , 2021
Link:
https://doi.org/10.1016/..
?
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/..
?
14
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/..
?
15
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/..
1-15