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Molecular docking
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publication
Parallel flexible molecular docking in computational chemistry on high performance computing clusters
2015 |
Publication without faculty affiliation
publication
Acetylcholinesterase-Inhibiting Activity of Salicylanilide N-Alkylcarbamates and Their Molecular Docking
2012 |
Faculty of Pharmacy in Hradec Králové
publication
Novel Group of AChE Reactivators-Synthesis, In Vitro Reactivation and Molecular Docking Study
2018 |
Publication without faculty affiliation
publication
Searching for new antimicrobial agents by targeting bacterial nad metabolism: evaluation of frentizole derivatives selected by molecular docking
2020 |
Publication without faculty affiliation
publication
Spectroscopic, quantum chemical studies, Fukui functions, in vitro antiviral activity and molecular docking of 5-chloro-N-(3-nitrophenyl) pyrazine-2-carboxamide
2016 |
Faculty of Pharmacy in Hradec Králové
publication
Plugging the explicit sigma-holes in molecular docking
2013 |
Faculty of Science
publication
Exploring the Synthetic Chemistry of Phenyl-3-(5-aryl-2-furyl)-2-propen-1-ones as Urease Inhibitors: Mechanistic Approach through Urease Inhibition, Molecular Docking and Structure-Activity Relationship
2023 |
Faculty of Pharmacy in Hradec Králové
publication
Synthesis, in vitro screening and molecular docking of isoquinolinium-5-carbaldoximes as acetylcholinesterase and butyrylcholinesterase reactivators
2020 |
Publication without faculty affiliation
publication
Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach
2024 |
Faculty of Science, Central Library of Charles University
publication
Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a hydroxybenzylidene derivative
2022 |
Faculty of Pharmacy in Hradec Králové
publication
Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a benzoic acid derivative
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Chalcones and their pyrazine analogs: synthesis, inhibition of aldose reductase, antioxidant activity, and molecular docking study
2018 |
Faculty of Pharmacy in Hradec Králové
publication
DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Mono-oxime bisquaternary acetylcholinesterase reactivators with prop-1,3-diyl linkage - Preparation, in vitro screening and molecular docking
2011 |
Faculty of Pharmacy in Hradec Králové
publication
Rational Discovery of GSK3-Beta Modulators Aided by Protein Pocket Prediction and High-Throughput Molecular Docking
2016 |
Publication without faculty affiliation
publication
5-Benzyliden-2-(5-methylthiazol-2-ylimino)thiazolidin-4-ones as Antimicrobial Agents. Design, Synthesis, Biological Evaluation and Molecular Docking Studies
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Synthesis, in vitro acetylcholinesterase inhibitory activity and molecular docking of new acridine-coumarin hybrids
2017 |
Publication without faculty affiliation
publication
Triazolo Based-Thiadiazole Derivatives. Synthesis, Biological Evaluation and Molecular Docking Studies
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties
2021 |
Faculty of Pharmacy in Hradec Králové
publication
Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations
2023 |
Faculty of Pharmacy in Hradec Králové
publication
Investigation on the effect of alkyl chain linked mono-thioureas as Jack bean urease inhibitors, SAR, pharmacokinetics ADMET parameters and molecular docking studies
2019 |
Publication without faculty affiliation
publication
The preparation, in vitro screening and molecular docking of symmetrical bisquaternary cholinesterase inhibitors containing a but-(2E)-en-1,4-diyl connecting linkage
2011 |
Faculty of Pharmacy in Hradec Králové
publication
Synthesis, Molecular Docking, and Neuroprotective Effect of 2-Methylcinnamic Acid Amide in 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) — An Induced Parkinson's Disease Model
2022 |
Publication without faculty affiliation
publication
FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations
2017 |
Faculty of Pharmacy in Hradec Králové
publication
Synthesis and cholinesterase inhibitory activity study of Amaryllidaceae alkaloid analogues with N-methyl substitution
2022 |
Faculty of Pharmacy in Hradec Králové, Faculty of Science, Faculty of Mathematics and Physics
publication
Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, ang MM-PBSA Calculations toward the Identification of Potential Novel Ricin Inhibitors
2020 |
Faculty of Medicine in Hradec Králové
publication
Preparation of Tryptanthrin Derivates Bearing a Thiosemicarbazone Moiety to Inhibit SARS-CoV-2 Replication
2023 |
First Faculty of Medicine
publication
Novel Inhibitors of Acetyl- and Butyrylcholinesterase Derived from Benzohydrazides: Synthesis, Evaluation and Docking Study
2023 |
Faculty of Pharmacy in Hradec Králové
publication
5-Aryl-1,3,4-oxadiazol-2-amines Decorated with Long Alkyl and Their Analogues: Synthesis, Acetyl- and Butyrylcholinesterase Inhibition and Docking Study
2022 |
Faculty of Pharmacy in Hradec Králové