Search results

  1. 1.
    0551558 - ÚEM 2022 RIV FR eng J - Journal Article
    Gorecki, L. - Misiachna, Anna - Damborský, J. - Doležal, R. - Korábečný, J. - Čejková, L. - Hakenová, K. - Chvojková, M. - Zdarová Karasová, J. - Prchal, L. - Novák, M. - Kolcheva, Marharyta - Kortus, Štěpán - Valeš, K. - Horák, Martin - Soukup, O.
    Structure-activity relationships of dually-acting acetylcholinesterase inhibitors derived from tacrine on N-methyl-D-Aspartate receptors.
    European Journal of Medicinal Chemistry. Roč. 219, 5 july (2021), č. článku 113434. ISSN 0223-5234. E-ISSN 1768-3254
    R&D Projects: GA ČR(CZ) GA20-12047S; GA TA ČR(CZ) TO01000078
    Institutional support: RVO:68378041
    Keywords : QSAR * acetylcholinesterase * electrophysiology * glutamate receptor * ion channel * pharmacologyin vivo * tacrine
    OECD category: Medicinal chemistry
    Impact factor: 6.514, year: 2020
    Method of publishing: Open access
    https://doi.org/10.1016/j.ejmech.2021.113434
    Permanent Link: http://hdl.handle.net/11104/0326821
     
     
  2. 2.
    0542659 - FGÚ 2022 RIV FR eng J - Journal Article
    Gorecki, L. - Misiachna, Anna - Damborský, J. - Doležal, R. - Korábečný, J. - Čejková, L. - Hakenová, K. - Chvojková, M. - Zdarová Karasová, J. - Prchal, L. - Novák, M. - Kolcheva, Marharyta - Kortus, Štěpán - Valeš, K. - Horák, Martin - Soukup, O.
    Structure-activity relationships of dually-acting acetylcholinesterase inhibitors derived from tacrine on N-methyl-d-Aspartate receptors.
    European Journal of Medicinal Chemistry. Roč. 219, 5 July (2021), č. článku 113434. ISSN 0223-5234. E-ISSN 1768-3254
    R&D Projects: GA MZd(CZ) EF16_025/0007444
    Institutional support: RVO:67985823
    Keywords : QSAR * acetylcholinesterase * electrophysiology * glutamate receptor * ion channel * pharmacology * in vivo * tacrine
    OECD category: Pharmacology and pharmacy
    Impact factor: 6.514, year: 2020
    Method of publishing: Open access
    https://doi.org/10.1016/j.ejmech.2021.113434
    Permanent Link: http://hdl.handle.net/11104/0320032
     
     
  3. 3.
    0539814 - ÚMG 2021 RIV GB eng J - Journal Article
    Škuta, Ctibor - Cortes-Ciriano, I. - Dehaen, W. - Kříž, P. - van Westen, G.J.P. - Tetko, I. V. - Bender, A. - Svozil, Daniel
    QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
    Journal of Cheminformatics. Roč. 12, č. 1 (2020), č. článku 39. ISSN 1758-2946. E-ISSN 1758-2946
    Institutional support: RVO:68378050
    Keywords : Affinity fingerprint * Biological fingerprint * qsar * Similarity searching * Bioactivity modeling * Scaffold hopping
    OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
    Impact factor: 5.514, year: 2020
    Method of publishing: Open access
    https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00443-6
    Permanent Link: http://hdl.handle.net/11104/0317517
     
     
  4. 4.
    0538137 - ÚMG 2021 RIV GB eng J - Journal Article
    Cortes-Ciriano, I. - Škuta, Ctibor - Bender, A. - Svozil, Daniel
    QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.
    Journal of Cheminformatics. Roč. 12, č. 1 (2020), č. článku 41. ISSN 1758-2946. E-ISSN 1758-2946
    R&D Projects: GA MŠk LM2015063
    Institutional support: RVO:68378050
    Keywords : qsar * Affinity fingerprints * ChEMBL * Bioactivity modeling * Cytotoxicity * Drug sensitivity prediction * Drug sensitivity
    OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
    Impact factor: 5.514, year: 2020
    Method of publishing: Open access
    https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00444-5
    Permanent Link: http://hdl.handle.net/11104/0315960
     
     
  5. 5.
    0536266 - ÚVGZ 2021 RIV CH eng J - Journal Article
    Kos, J. - Bak, A. - Kozik, V. - Jankech, T. - Strharsky, T. - Swietlicka, A. - Michnova, H. - Hošek, J. - Smolinski, A. - Oravec, Michal - Devinsky, F. - Hutta, M. - Jampílek, J.
    Biological Activities and ADMET-Related Properties of Novel Set of Cinnamanilides dagger.
    Molecules. Roč. 25, č. 18 (2020), č. článku 4121. E-ISSN 1420-3049
    R&D Projects: GA MŠk(CZ) EF16_019/0000797
    Institutional support: RVO:86652079
    Keywords : molecular lipophilicity * drug discovery * log-p * som-4d-qsar * prediction * hybrids * agents * pk(a) * dye * cinnamamides * synthesis * antistaphylococcal activity * MTT assay * cytotoxicity * lipophilicity * pca * ive-pls * quantitative structure-property relationships
    OECD category: Demography
    Impact factor: 4.412, year: 2020
    Method of publishing: Open access
    https://www.mdpi.com/1420-3049/25/18/4121
    Permanent Link: http://hdl.handle.net/11104/0314080
     
     
  6. 6.
    0533498 - ÚI 2021 IR eng J - Journal Article
    Mohajeri, A. - Manshour, P. - Mousaee, M.
    A Novel Topological Descriptor Based on the Expanded Wiener Index: Applications to QSPR/QSAR Studies.
    Iranian Journal of Mathematical Chemistry. Roč. 8, č. 2 (2017), s. 107-135. ISSN 2228-6489
    Keywords : distance * vertex * qsar * Topological index * Graph theory * Expanded Wiener index * qspr * qsar
    Permanent Link: http://hdl.handle.net/11104/0311873
     
     
  7. 7.
    0523953 - ÚEB 2021 RIV CH eng J - Journal Article
    Salas, C. O. - Zarate, A. M. - Kryštof, Vladimír - Mella, J. - Faundez, M. - Brea, J. - Loza, M. I. - Brito, I. - Hendrychová, Denisa - Jorda, Radek - Cabrera, A. R. - Tapia, R. A. - Espinosa-Bustos, C.
    Promising 2,6,9-trisubstituted purine derivatives for anticancer compounds: Synthesis, 3D-QSAR, and preliminary biological assays.
    International Journal of Molecular Sciences. Roč. 21, č. 1 (2020), č. článku 161. E-ISSN 1422-0067
    Institutional support: RVO:61389030
    Keywords : 3d-qsar * Apoptosis * Cancer * Cell cycle * Cytotoxicity * Purine derivatives
    OECD category: Oncology
    Impact factor: 5.924, year: 2020
    Method of publishing: Open access
    http://doi.org/10.3390/ijms21010161
    Permanent Link: http://hdl.handle.net/11104/0308263
    FileDownloadSizeCommentaryVersionAccess
    2020_Salas_INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES_161.pdf15.1 MBOtheropen-access
     
     
  8. 8.
    0521912 - ÚEB 2020 RIV US eng J - Journal Article
    Bertrand, J. - Dostálová, Hana - Kryštof, Vladimír - Jorda, Radek - Castro, A. - Mella, J. - Espinosa-Bustos, C. - María Zarate, A. - Salas, C. O.
    New 2,6,9-trisubstituted purine derivatives as Bcr-Abl and Btk inhibitors and as promising agents against leukemia.
    Bioorganic Chemistry. Roč. 94, JAN (2020), č. článku 103361. ISSN 0045-2068. E-ISSN 1090-2120
    Institutional support: RVO:61389030
    Keywords : Bcr-Abl inhibitors * Btk inhibitors * Docking * Leukemia * Purine derivatives * qsar
    OECD category: Technologies involving identifying the functioning of DNA, proteins and enzymes and how they influence the onset of disease and maintenance of well-being (gene-based diagnostics and therapeutic interventions (pharmacogenomics, gene-based therapeutics)
    Impact factor: 5.275, year: 2020
    Method of publishing: Open access
    http://dx.doi.org/10.1016/j.bioorg.2019.103361
    Permanent Link: http://hdl.handle.net/11104/0306457
    FileDownloadSizeCommentaryVersionAccess
    2020_Bertrand_Bioorganic Chemistry_103361.pdf23 MBOtheropen-access
     
     
  9. 9.
    0510506 - FZÚ 2020 RIV DE eng J - Journal Article
    Gholivand, K. - Valmoozi, A.A.E. - Dashtaki, M.R. - Mohamadpanah, F. - Dušek, Michal - Eigner, Václav - Pooyan, M. - Bonsaii, M. - Sharifi, M. - Ghadamyari, M.
    Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors.
    ChemistrySelect. Roč. 2, č. 28 (2017), s. 8828-8840. ISSN 2365-6549. E-ISSN 2365-6549
    Institutional support: RVO:68378271
    Keywords : QSAR calculation * temephos derivatives * crystal structure * cholinesterase inhibitors * bioactivity
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 1.505, year: 2017
    Method of publishing: Limited access
    https://doi.org/10.1002/slct.201701157
    Permanent Link: http://hdl.handle.net/11104/0300971
     
     
  10. 10.
    0507579 - ÚFCH JH 2020 RIV CZ cze J - Journal Article
    Berka, K. - Sršeň, Š. - Slavíček, Petr
    Je strojové učení budoucností teoretické chemie?
    [Is machine learning the future of theoretical chemistry?]
    Chemické listy. Roč. 112, č. 10 (2018), s. 640-647. ISSN 0009-2770. E-ISSN 1213-7103
    Institutional support: RVO:61388955
    Keywords : Artificial intelligence * Machine learning * Neural networks * qsar * Quantum chemistry * Theoretical chemistry
    OECD category: Physical chemistry
    Impact factor: 0.311, year: 2018
    Method of publishing: Open access
    Permanent Link: http://hdl.handle.net/11104/0298567
    FileDownloadSizeCommentaryVersionAccess
    0507579.pdf2531 KBopen accessPublisher’s postprintopen-access