Search results
- 1.0576353 - ÚEB 2024 RIV US eng J - Journal Article
Ningthoujam, S. S. - Nath, R. - Kityania, S. - Mazumder, P. B. - Choudhury, M. D. - Talukdar, A. D. - Nahar, Lutfun - Sarker, S. D.
R software for QSAR analysis in phytopharmacological studies.
Phytochemical Analysis. Roč. 34, č. 7 (2023), s. 709-728. ISSN 0958-0344. E-ISSN 1099-1565
Institutional support: RVO:61389030
Keywords : descriptor * feature selection * mlr * qsar * R software * regression assumption * regression diagnostics
OECD category: Biochemical research methods
Impact factor: 3, year: 2023
Method of publishing: Open access
https://doi.org/10.1002/pca.3239
Permanent Link: https://hdl.handle.net/11104/0345922File Download Size Commentary Version Access 2023_Ningthoujam_Phytochemical Analysis_709.pdf 1 3.7 MB Other open-access - 2.0551558 - 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: 7.088, year: 2021
Method of publishing: Open access
https://doi.org/10.1016/j.ejmech.2021.113434
Permanent Link: http://hdl.handle.net/11104/0326821 - 3.0542659 - 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: 7.088, year: 2021
Method of publishing: Open access
https://doi.org/10.1016/j.ejmech.2021.113434
Permanent Link: http://hdl.handle.net/11104/0320032 - 4.0539814 - 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 - 5.0538137 - 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 MŠMT 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 - 6.0536266 - 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. ISSN 1420-3049. E-ISSN 1420-3049
R&D Projects: GA MŠMT(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 - 7.0533498 - ÚI 2021 IR eng J - Journal Article
Mohajeri, A. - Manshour, Pouya - 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. E-ISSN 2008-9015
Keywords : distance * vertex * qsar * Topological index * Graph theory * Expanded Wiener index * qspr * qsar
Permanent Link: http://hdl.handle.net/11104/0311873 - 8.0523953 - 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. ISSN 1422-0067. 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/11104/0308263File Download Size Commentary Version Access 2020_Salas_INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES_161.pdf 1 5.1 MB Other open-access - 9.0521912 - 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/11104/0306457File Download Size Commentary Version Access 2020_Bertrand_Bioorganic Chemistry_103361.pdf 2 3 MB Other open-access - 10.0510506 - 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