Zobrazeno 1 - 10
of 31
pro vyhledávání: '"N. I. Zhokhova"'
Autor:
Nikolai A. Ustynyuk, H. V. Lavrov, F. M. Dolgushin, Dmitry N. Zarubin, Yu. A. Ustynyuk, N. I. Zhokhova, Igor P. Gloriozov, S. S. Zhokhov, Mariam G. Ezernitskaya
Publikováno v:
Russian Chemical Bulletin. 67:1878-1890
A series of novel benzo[f]quinolino[3,4-b][1,7]naphthyridine-6,8(5H,9H)-diones, which are promising ligands for the extractive separation of actinides and lanthanides, and also their complexes with lanthanum and europium were synthesized. The molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d40bf7ee39bef73d1f1c44bd8fcf16d0
https://doi.org/10.1007/s11172-018-2302-5
https://doi.org/10.1007/s11172-018-2302-5
Autor:
Stepan N. Kalmykov, N. I. Zhokhova, Igor P. Gloriozov, Konstantin E. German, Yuri A. Ustynyuk
Publikováno v:
Journal of Molecular Liquids. 342:117404
The long-lived radionuclide 99Tc (t1/2 = 2.11 × 105 years) is one of abundant and problematic fission products in the nuclear fuel cycle with the yield of greater than 6 % for thermal neutron fission of uranium-235. During the reprocessing of the sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f6f74633ba633d2f381d8d509aa78d6
https://doi.org/10.1016/j.molliq.2021.117404
https://doi.org/10.1016/j.molliq.2021.117404
Autor:
Igor I. Baskin, N. I. Zhokhova
Publikováno v:
Future medicinal chemistry. 11(20)
The analysis of information on the spatial structure of molecules and the physical fields of their interactions with biological targets is extremely important for solving various problems in drug discovery. This mini-review article surveys the main f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76da19e8a5597ad66a1b66872cb3d248
https://pubmed.ncbi.nlm.nih.gov/31596146
https://pubmed.ncbi.nlm.nih.gov/31596146
Autor:
Leonid A. Aslanov, Ksenia A. Paseshnichenko, Yuri A. Ustynyuk, N. I. Zhokhova, Alexandr V. Yatsenko, Igor P. Gloriozov
Publikováno v:
Journal of Molecular Liquids. 323:115005
Five types of [Ln(NO3)3(H2O)4] neutral complexes with different mutual arrangement of nitrato and aqua ligands are established by the analysis of crystallographic data. Quantum chemical calculations performed at the level of density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ea72ddc3474c1f0b93fe503ea53ffb4
https://doi.org/10.1016/j.molliq.2020.115005
https://doi.org/10.1016/j.molliq.2020.115005
Publikováno v:
Molecular informatics. 37(11)
Quantum chemical calculations combined with QSPR methodology reveal challenging perspectives for the solution of a number of fundamental and applied problems. In this work, we performed the PM7 and DFT calculations and QSPR modeling of HOMO and LUMO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8fc490a5ecc77b477809ea3baa07aba
https://pubmed.ncbi.nlm.nih.gov/29971949
https://pubmed.ncbi.nlm.nih.gov/29971949
Autor:
N. I. Zhokhova, A. S. Yablokov, A. N. Zefirov, M. B. Nawrozkij, Pavel Karpov, Igor I. Baskin, Nikolay S. Zefirov, Ivan A. Novakov
Publikováno v:
Russian Chemical Bulletin. 60:2418-2424
One-class models for virtual screening of potent non-nucleoside HIV reverse transcriptase inhibitors were built for the first time in terms of the one-class approach using the support vector machine method. The training set included 786 structures of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d71f6c8094186639552519e0a66b3484
https://doi.org/10.1007/s11172-011-0372-8
https://doi.org/10.1007/s11172-011-0372-8
Publikováno v:
Doklady Chemistry. 430:39-42
Among a great number of QSPR/QSAR approaches to the prediction of physical and chemical properties and biological activity of organic com� pounds, the methods using fragmental descriptors play a specific role [1, 2]. The values of the latter can be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2ae9ec1c0ef2d09fea8ad8de54eb989
https://doi.org/10.1134/s0012500810020023
https://doi.org/10.1134/s0012500810020023
Publikováno v:
Doklady Chemistry. 429:273-276
The rapid development of methods of design of new pharmaceuticals calls for new efficient computa� tional approaches that can reliably predict various types of biological activity of organic compounds to be synthesized. This is due to the fact that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a368ec65d253587c035492ba78eb6aa3
https://doi.org/10.1134/s0012500809110056
https://doi.org/10.1134/s0012500809110056
Publikováno v:
Doklady Chemistry. 427:172-175
Nowadays, the development of methodology of constructing quantitative structure‐activity and structure‐property relationship (QSAR/QSPR) models aimed at improving the descriptor representation of chemical compounds and at applying increasingly so
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d01aa8d0a1fb93e6e21e232cde8c35d
https://doi.org/10.1134/s0012500809070076
https://doi.org/10.1134/s0012500809070076
Publikováno v:
Russian Chemical Bulletin. 58:657-662
The structure—activity classification models for prediction of the assignment of organic compounds to 40 pharmacological groups were constructed in the framework of the fragmental approach using the support vector machine technique, the Platt—Wu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1316138369152e61fe46c0ac8fa0193
https://doi.org/10.1007/s11172-009-0076-5
https://doi.org/10.1007/s11172-009-0076-5