Search results
- 1.0582379 - BTÚ 2024 RIV CH eng J - Journal Article
Baselious, F. - Hilscher, S. - Robaa, D. - Bařinka, Cyril - Schutkowski, M. - Sippl, W.
Comparative Structure-Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor.
International Journal of Molecular Sciences. Roč. 25, č. 2 (2024), č. článku 1358. ISSN 1661-6596
Institutional support: RVO:86652036
Keywords : AlphaFold * virtual screening * modelling * HDAC11
OECD category: Biochemistry and molecular biology
Impact factor: 5.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1422-0067/25/2/1358
Permanent Link: https://hdl.handle.net/11104/0350507 - 2.0574796 - 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 - 3.0565346 - ÚOCHB 2023 RIV SE eng J - Journal Article
Musil, M. - Jezik, A. - Jankujova, M. - Stourac, J. - Galgonek, Jakub - Eyrilmez, S.M. - Vondrášek, Jiří - Damborský, J. - Bednář, D.
Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web.
Computational and Structural Biotechnology Journal. Roč. 20, January (2022), s. 6512-6518. ISSN 2001-0370. E-ISSN 2001-0370
R&D Projects: GA MŠMT(CZ) LM2018131; GA MŠMT LX22NPO5102
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : caver * caverdock * channel * FDA-approved drug * tunnel * virtual screening * web
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 6, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.csbj.2022.11.031
Permanent Link: https://hdl.handle.net/11104/0336898File Download Size Commentary Version Access 10.1016j.csbj.2022.11.031.pdf 1 1.6 MB Publisher’s postprint open-access - 4.0553286 - ÚOCHB 2023 RIV US eng J - Journal Article
Khatun, M. - Kumar, K. - Baidya, A. - Mondal, R. K. - Baszczyňski, Ondřej - Kalčic, Filip - Banerjee, S. - Dhali, G. K. - Das, K. - Chowdhury, A. - Janeba, Zlatko - Chakrabarti, S. - Datta, S.
Variability in the Responses of Hepatitis B Virus D-Subgenotypes to Antiviral Therapy: Designing Pan-D-Subgenotypic Reverse Transcriptase Inhibitors.
Journal of Virology. Roč. 96, č. 2 (2022), č. článku e01800-21. ISSN 0022-538X. E-ISSN 1098-5514
Institutional support: RVO:61388963
Keywords : antiviral activity * entecavir * hepatitis B virus D-subgenotypes * high throughput virtual screening * phosphonate prodrug * zenofovir
OECD category: Organic chemistry
Impact factor: 5.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1128/JVI.01800-21
Permanent Link: http://hdl.handle.net/11104/0328267 - 5.0531546 - 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 - 6.0509455 - ÚOCHB 2020 RIV DE eng J - Journal Article
Eyrilmez, Saltuk M. - Köprülüoglu, Cemal - Řezáč, Jan - Hobza, Pavel
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys.
ChemPhysChem. Roč. 20, č. 21 (2019), s. 2759-2766. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : docking * enrichment * non-covalent interactions * semiempirical quantum mechanics-based scoring function * virtual screening
OECD category: Physical chemistry
Impact factor: 3.144, year: 2019
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900628
Permanent Link: http://hdl.handle.net/11104/0300194 - 7.0504276 - ÚOCHB 2020 RIV NL eng J - Journal Article
Mohl, G. - Liddle, N. - Nygaard, J. - Dorius, A. - Lyons, N. - Hodek, Jan - Weber, Jan - Michaelis, D. J. - Busath, D. D.
Novel influenza inhibitors designed to target PB1 interactions with host importin RanBP5.
Antiviral Research. Roč. 164, Apr (2019), s. 81-90. ISSN 0166-3542. E-ISSN 1872-9096
Institutional support: RVO:61388963
Keywords : virtual screening * antiviral * nuclear localization * polymerase inhibition
OECD category: Virology
Impact factor: 4.101, year: 2019
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/abs/pii/S016635421830487X?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0295942 - 8.0503194 - ÚMG 2019 RIV CZ eng M - Monography Chapter
Šícho, M. - Svozil, Daniel
Molecular docking in virtual drug design: overview and new challenges. Advances in Chemical Biology.
Advances in Chemical Biology. Praha: OPTIO CZ, 2019 - (Bartůněk, P.), s. 174-186. ISBN 978-80-88011-03-3
R&D Projects: GA MŠMT LO1220
Institutional support: RVO:68378050
Keywords : molecular docking * computer-aided drug design * structure-based drug design * virtual screening
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Permanent Link: http://hdl.handle.net/11104/0295019 - 9.0502627 - ÚMG 2019 RIV CZ cze J - Journal Article
Voršilák, Milan - Svozil, Daniel
Odhadování syntetické dostupnosti při počítačovém návrhu léčiv.
[Estimation of Synthetic Accessibility during Computational Drug Design.]
Chemické listy. Roč. 111, č. 11 (2017), s. 760-765. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LO1220
Institutional support: RVO:68378050
Keywords : chemical space, ,,, , * synthetic feasibility * retrosynthetic analysis * molecular complexity * virtual screening * computational drug design
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/11104/0294523 - 10.0502626 - ÚMG 2019 RIV CZ cze J - Journal Article
Škuta, Ctibor - Svozil, Daniel
QSAR – Modelování kvantitativních vztahů mezi strukturou a aktivitou chemických látek.
[QSAR – Modelling of Quantitative Relations between Structure and Activity of Chemical Compounds.]
Chemické listy. Roč. 111, č. 11 (2017), s. 747-753. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LO1220
Institutional support: RVO:68378050
Keywords : QSAR * biological activity modelling * data mining * virtual screening * applicability domain * conformal prediction
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/11104/0294522