Search results
- 1.0571539 - BTÚ 2024 RIV US eng J - Journal Article
Temml, V. - Kollar, J. - Schoenleitner, T. - Hoell, A. - Schuster, D. - Kutil, Zsofia
Combination of In Silico and In Vitro Screening to Identify Novel Glutamate II Inhibitors.
Journal of Chemical Information and Modeling. Roč. 63, č. 4 (2023), s. 1249-1259. ISSN 1549-9596. E-ISSN 1549-960X
R&D Projects: GA ČR(CZ) GJ19-22269Y
Institutional support: RVO:86652036
Keywords : CARBOXYPEPTIDASE-II * PHARMACOPHORE MODELS * POTENT INHIBITORS
OECD category: Analytical chemistry
Impact factor: 5.6, year: 2022
Method of publishing: Open access
https://pubs.acs.org/doi/10.1021/acs.jcim.2c01269
Permanent Link: https://hdl.handle.net/11104/0343285 - 2.0550559 - BTÚ 2022 RIV SE eng J - Journal Article
Temml, V. - Kutil, Zsofia
Structure-based molecular modeling in SAR analysis and lead optimization.
Computational and Structural Biotechnology Journal. Roč. 19, 2021-08-25 (2021), s. 1431-1444. ISSN 2001-0370. E-ISSN 2001-0370
R&D Projects: GA ČR(CZ) GJ19-22269Y
Institutional support: RVO:86652036
Keywords : Docking * Pharmacophore modeling * Lead optimization
OECD category: Biochemistry and molecular biology
Impact factor: 6.155, year: 2021
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S2001037021000696?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0329294 - 3.0544130 - ÚACH 2022 RIV DE eng J - Journal Article
Kadyrov, Renat - Tok, Oleg L.
Convenient Synthesis of (R)-3-[(tert-Butoxycarbonyl)amino]-piperidine and (R)-3-[(tertButoxycarbonyl)amino]azepane.
Synthesis. Roč. 53, č. 19 (2021), s. 3573-3577. ISSN 0039-7881. E-ISSN 1437-210X
Institutional support: RVO:61388980
Keywords : alpha-amino-acids * conformationally constrained analogs * pharmacophore-based molecules * scalable biocatalytic route * integrin-alpha(v)beta(3) antagonists * delta-lactams
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.019, year: 2021
Method of publishing: Limited access
https://doi.org/10.1055/a-1526-7657
Permanent Link: http://hdl.handle.net/11104/0322720 - 4.0541318 - ÚFCH JH 2022 RIV CH eng J - Journal Article
Ramsay, R R. - Basile, L. - Maniquet, A. - Hagenow, S. - Pappalardo, M. - Saija, Maria Chiara - Bryant, Sharon D. - Albreht, A. - Guccione, S.
Parameters for Irreversible Inactivation of Monoamine Oxidase.
Molecules. Roč. 25, č. 24 (2020), č. článku 5908. E-ISSN 1420-3049
Institutional support: RVO:61388955
Keywords : high-level expression * benzylamine analogs * molecular-dynamics * inhibition * propargylamine * neuroprotection * cholinesterase * oxidation * deprenyl * ligands * fad * irreversible inhibition * enzyme kinetics * computational modeling * pharmacophore * spectrum * adduct
OECD category: Physical chemistry
Impact factor: 4.412, year: 2020
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0318893File Download Size Commentary Version Access 0541318.pdf 4 6 MB open access Publisher’s postprint open-access - 5.0502622 - ÚMG 2019 RIV CZ cze J - Journal Article
Svozil, Daniel
Virtuální screening.
[Virtual Screening.]
Chemické listy. Roč. 111, č. 11 (2017), s. 738-746. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LO1220
Institutional support: RVO:68378050
Keywords : virtual screening * similarity search * pharmacophore modelling * data fusion
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 0.260, year: 2017
Permanent Link: http://hdl.handle.net/11104/0294517 - 6.0488687 - ÚEB 2019 RIV GB eng J - Journal Article
Hoyerová, Klára - Hošek, Petr - Quareshy, M. - Li, J. - Klíma, Petr - Kubeš, Martin - Yemm, A. A. - Neve, P. - Tripathi, A. - Bennett, M.J. - Napier, R. M.
Auxin molecular field maps define AUX1 selectivity: many auxin herbicides are not substrates.
New Phytologist. Roč. 217, č. 4 (2018), s. 1625-1639. ISSN 0028-646X. E-ISSN 1469-8137
R&D Projects: GA ČR(CZ) GA16-19557S; GA MŠMT LD15137
Grant - others:OPPK(XE) CZ.2.16/3.1.00/21519
Institutional support: RVO:61389030
Keywords : auxin transport * cheminformatics * herbicide * herbicide resistance * molecular field maps * pharmacophore * structure–activity relationship * uptake carrier
OECD category: Cell biology
Impact factor: 7.299, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283238File Download Size Commentary Version Access 2018_Hoyerova_NEW PHYTOLOGIST_1625.pdf 6 1.8 MB Other open-access - 7.0484458 - ÚFCH JH 2019 RIV US eng J - Journal Article
Patel, Ch. N. - Georrge, J. J. - Modi, Krunal M. - Narechania, M. B. - Patel, D. P. - Gonzalez, F. J. - Pandya, H. A.
Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer’s disease.
Journal of Biomolecular Structure & Dynamics. Roč. 36, č. 15 (2018), s. 3938-3957. ISSN 0739-1102
Institutional support: RVO:61388955
Keywords : Alzheimer’s disease (AD) * catechol-o-methyltransferase (COMT) * pharmacophore
OECD category: Physical chemistry
Impact factor: 3.310, year: 2018
Permanent Link: http://hdl.handle.net/11104/0279617File Download Size Commentary Version Access 0484458 .pdf 1 5.7 MB Author’s postprint open-access - 8.0446935 - ÚEB 2016 RIV FR eng J - Journal Article
Kaserer, T. - Temml, V. - Kutil, Zsófia - Vaněk, Tomáš - Landa, Přemysl - Schuster, D.
Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2.
European Journal of Medicinal Chemistry. Roč. 96, MAY 26 (2015), s. 445-457. ISSN 0223-5234. E-ISSN 1768-3254
Institutional support: RVO:61389030
Keywords : Method comparison * Docking * Pharmacophore modeling
Subject RIV: CE - Biochemistry
Impact factor: 3.902, year: 2015
Permanent Link: http://hdl.handle.net/11104/0248886File Download Size Commentary Version Access 2015_Kaserer_EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY_445.pdf 0 1.4 MB Other open-access - 9.0427728 - ÚOCHB 2015 RIV US eng J - Journal Article
Rana, D. N. - Chhabria, M. T. - Shah, N. K. - Brahmkshatriya, Pathik
Discovery of new antitubercular agents by combining pyrazoline and benzoxazole pharmacophores: design, synthesis and insights into the binding interactions.
Medicinal Chemistry Research. Roč. 23, č. 5 (2014), s. 2218-2228. ISSN 1054-2523. E-ISSN 1554-8120
Institutional support: RVO:61388963
Keywords : antitubercular * benzoxazole * interaction energy * molecular docking * pharmacophore * pyrazoline
Subject RIV: CC - Organic Chemistry
Impact factor: 1.402, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233309 - 10.0427628 - ÚOCHB 2015 RIV US eng J - Journal Article
Rana, D. N. - Chhabria, M. T. - Shah, N. K. - Brahmkshatriya, Pathik
Pharmacophore combination as a useful strategy to discover new antitubercular agents.
Medicinal Chemistry Research. Roč. 23, č. 1 (2014), s. 370-381. ISSN 1054-2523. E-ISSN 1554-8120
Institutional support: RVO:61388963
Keywords : antitubercular * benzoxazole * interaction energy * molecular docking * pharmacophore * pyrazoline
Subject RIV: CC - Organic Chemistry
Impact factor: 1.402, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233163