Search results
- 1.0585153 - ÚOCHB 2025 RIV NL eng J - Journal Article
Feidakis, C. P. - Křivák, Radoslav - Hoksza, D. - Novotný, M.
AHoJ-DB: A PDB-wide Assignment of apo & holo Relationships Based on Individual Protein-Ligand Interactions.
Journal of Molecular Biology. (2024), č. článku 168545. ISSN 0022-2836. E-ISSN 1089-8638
R&D Projects: GA MŠMT(CZ) LM2018131
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : apo-holo * protein structure * ligands * binding sites * drug design
Impact factor: 5.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.jmb.2024.168545
Permanent Link: https://hdl.handle.net/11104/0352895 - 2.0576796 - BTÚ 2024 RIV DE eng J - Journal Article
Lake, B. P. M. - Wylie, R. G. G. - Bařinka, Cyril - Rullo, A. F. F.
Tunable Multivalent Platform for Immune Recruitment to Lower Antigen Expressing Cancers.
Angewandte Chemie - International Edition. JAN 2023, 2023-02-12 (2023). ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA MŠMT LX22NPO5102; GA ČR(CZ) GA18-04790S
Institutional support: RVO:86652036
Keywords : Antibodies * Cell Recognition * Drug Design * Immunochemistry * Polymers
OECD category: Analytical chemistry
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://onlinelibrary.wiley.com/doi/10.1002/anie.202214659
Permanent Link: https://hdl.handle.net/11104/0346201 - 3.0574796 - ÚOCHB 2024 RIV GB eng J - Journal Article
Maltarollo, V. G. - da Silva, E. B. - Kronenberger, T. - Andrade, M. M. S. - de Lima Marques, G. V. - Oliveira, N. J. C. - Santos, L. H. - de Oliveira Rezende Júnior, C. - Martinho, A. C. C. - Skinner, D. - Fajtová, Pavla - Fernandes, T. H. M. - da Silveira dos Santos, E. - Gazolla, P. A. R. - de Souza, A. P. M. - da Silva, M. L. - dos Santos, F. S. - Lavorato, S. N. - Bretas, A. C. O. - Carvalho, D. T. - Franco, L. L. - Luedtke, S. - Giardini, M. A. - Poso, A. - Dias, L. C. - Podust, L. M. - Alves, R. J. - McKerrow, J. - Andrade, S. F. - Teixeira, R. R. - Siqueira-Neto, J. L. - O'Donoghue, A. - de Oliveira, R. B. - Ferreira, R. S.
Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors.
Future Medicinal Chemistry. Roč. 15, č. 11 (2023), s. 959-985. ISSN 1756-8919. E-ISSN 1756-8927
Institutional support: RVO:61388963
Keywords : computer-aided drug design * coronavirus * molecular docking * molecular dynamics simulations * Mpro * protease inhibitors * SARS-CoV-2 * virtual screening
OECD category: Biochemistry and molecular biology
Impact factor: 4.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.4155/fmc-2023-0034
Permanent Link: https://hdl.handle.net/11104/0344832 - 4.0557951 - ÚOCHB 2023 RIV AE eng J - Journal Article
Sikdar, Arunima - Gupta, R. - Bouřa, Evžen
Reviewing Antiviral Research against Viruses Causing Human Diseases - a Structure-Guided Approach.
Current Molecular Pharmacology. Roč. 15, č. 2 (2022), s. 306-337. ISSN 1874-4672. E-ISSN 1874-4702
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : antivirals * virus * cancer * drug design * COVID-19 * structural biology * X-ray crystallography * cryo-EM
OECD category: Virology
Impact factor: 2.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.2174/1874467214666210804152836
Permanent Link: http://hdl.handle.net/11104/0331833 - 5.0555488 - ÚMG 2022 RIV GB eng J - Journal Article
Šícho, M. - Liu, X. - Svozil, Daniel - van Westen, G.J.P.
GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.
Journal of Cheminformatics. Roč. 13, č. 1 (2021), č. článku 73. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2018130
Research Infrastructure: CZ-OPENSCREEN III - 90130
Institutional support: RVO:68378050
Keywords : Graphical user interface * De novo drug design * Molecule generation * Deep learning * Web application
OECD category: Biochemistry and molecular biology
Impact factor: 8.489, year: 2021
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00550-y
Permanent Link: http://hdl.handle.net/11104/0329996 - 6.0553488 - MBÚ 2023 RIV CH eng J - Journal Article
Carey, Jannette
Affinity, Specificity, and Cooperativity of DNA Binding by Bacterial Gene Regulatory Proteins.
International Journal of Molecular Sciences. Roč. 23, č. 1 (2022), č. článku 562. E-ISSN 1422-0067
Institutional support: RVO:61388971
Keywords : escherichia-coli * ligand-binding * trp-repressor * thermodynamics * conformations * constraints * mutants * domain * biological constraints * host-guest chemistry * pre-organization * cryptic thermodynamic factors * protein folding coupled to ligand binding * gestalt properties of proteins * drug design
OECD category: Microbiology
Impact factor: 5.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1422-0067/23/1/562
Permanent Link: http://hdl.handle.net/11104/0331807 - 7.0551595 - ÚOCHB 2022 RIV NL eng M - Monography Chapter
Majerová, T. - Konvalinka, Jan
Enzymes: HIV Protease.
Encyclopedia of Biological Chemistry. Vol. 3. 3rd ed. Amsterdam: Elsevier, 2021 - (Jez, J.), s. 264-269. ISBN 978-0-12-819460-7
Institutional support: RVO:61388963
Keywords : AIDS * autoprocessing * drug design * drug resistance * enthalpy * entropy * Gag-Pol * HIV-1 protease * HIV-protease * inhibitors * precursor * SARS-CoV2
OECD category: Biochemistry and molecular biology
https://doi.org/10.1016/B978-0-12-819460-7.00172-9
Permanent Link: http://hdl.handle.net/11104/0326847 - 8.0542558 - ÚOCHB 2022 RIV CH eng J - Journal Article
Terrier, O. - Dilly, S. - Pizzorno, A. - Chalupská, Dominika - Humpolíčková, Jana - Bouřa, Evžen - Berenbaum, F. - Quideau, S. - Lina, B. - Fève, B. - Adnet, F. - Sabbah, M. - Rosa-Calatrava, M. - Maréchal, V. - Henri, J. - Slama-Schwok, A.
Antiviral Properties of the NSAID Drug Naproxen Targeting the Nucleoprotein of SARS-CoV-2 Coronavirus.
Molecules. Roč. 26, č. 9 (2021), č. článku 2593. E-ISSN 1420-3049
Institutional support: RVO:61388963
Keywords : antiviral * drug repurposing * SARS-CoV-2 * influenza * structure-based drug design * inflammation * nucleoprotein * oligomerization
OECD category: Biochemistry and molecular biology
Impact factor: 4.927, year: 2021
Method of publishing: Open access
https://doi.org/10.3390/molecules26092593
Permanent Link: http://hdl.handle.net/11104/0319945 - 9.0531546 - ÚOCHB 2021 RIV DE eng J - Journal Article
Pecina, Adam - Eyrilmez, Saltuk M. - Köprülüoglu, Cemal - Miriyala, Vijay Madhav - Lepšík, Martin - Fanfrlík, Jindřich - Řezáč, Jan - Hobza, Pavel
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.
ChemPlusChem. Roč. 85, č. 11 (2020), s. 2362-2371. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : in silico drug design * protein-ligand binding * quantum mechanics * semiempirical methods * virtual screening
OECD category: Physical chemistry
Impact factor: 2.863, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/cplu.202000120
Permanent Link: http://hdl.handle.net/11104/0310179 - 10.0518341 - BFÚ 2020 RIV US eng J - Journal Article
Krafčíková, Michaela - Dzatko, S. - Caron, C. - Granzhan, A. - Fiala, R. - Loja, T. - Teulade-Fichou, M.-P. - Fessl, T. - Hansel-Hertsch, R. - Mergny, Jean-Louis - Foldynová-Trantírková, Silvie - Trantírek, Lukáš
Monitoring DNA-Ligand Interactions in Living Human Cells Using NMR Spectroscopy.
Journal of the American Chemical Society. Roč. 141, č. 34 (2019), s. 13281-13285. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : minor-groove * nucleic-acid * drug design * discovery * binders
OECD category: Analytical chemistry
Impact factor: 14.612, year: 2019
Method of publishing: Open access
https://pubs.acs.org/doi/pdf/10.1021/jacs.9b03031
Permanent Link: http://hdl.handle.net/11104/0303500