Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Olga Klimchuk"'
Autor:
William Bort, Igor I. Baskin, Timur Gimadiev, Artem Mukanov, Ramil Nugmanov, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Olga Klimchuk, Timur Madzhidov, Alexandre Varnek
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
Abstract The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. Here we show
Externí odkaz:
https://doaj.org/article/3d91d19a63b3499ebdae5082b570347c
Autor:
Alexey V. Rayevsky, Andrii S. Poturai, Iryna O. Kravets, Alexander E. Pashenko, Tatiana A. Borisova, Ganna M. Tolstanova, Dmitriy M. Volochnyuk, Petro O. Borysko, Olga B. Vadzyuk, Diana O. Alieksieieva, Yuliana Zabolotna, Olga Klimchuk, Dragos Horvath, Gilles Marcou, Sergey V. Ryabukhin, Alexandre Varnek
Publikováno v:
Molecules, Vol 27, Iss 17, p 5400 (2022)
New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE
Externí odkaz:
https://doaj.org/article/178e51ad7468417082ac12b519f61623
Autor:
Yuliana Zabolotna, Fanny Bonachera, Dragos Horvath, Arkadii Lin, Gilles Marcou, Olga Klimchuk, Alexandre Varnek
Publikováno v:
Journal of Chemical Information and Modeling. 62:4537-4548
Nowadays, drug discovery is inevitably intertwined with the usage of large compound collections. Understanding of their chemotype composition and physicochemical property profiles is of the highest importance for successful hit identification. Effici
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dead9a2a2c6af1c52e2fdcefbf3dcfe5
https://doi.org/10.1021/acs.jcim.2c00509
https://doi.org/10.1021/acs.jcim.2c00509
Autor:
Artem Mukanov, Pavel Sidorov, Dragos Horvath, William Bort, Igor I. Baskin, R. I. Nugmanov, Timur R. Gimadiev, Olga Klimchuk, Gilles Marcou, Alexandre Varnek, Timur I. Madzhidov
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
Scientific Reports
Scientific Reports, Nature Publishing Group, 2021, 11 (1), ⟨10.1038/s41598-021-81889-y⟩
Scientific Reports
Scientific Reports, Nature Publishing Group, 2021, 11 (1), ⟨10.1038/s41598-021-81889-y⟩
The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. Here we show that “
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c45f2803dceba4bb723e649a832bc72
https://doaj.org/article/3d91d19a63b3499ebdae5082b570347c
https://doaj.org/article/3d91d19a63b3499ebdae5082b570347c
Autor:
Dmitriy M. Volochnyuk, Yuliana Zabolotna, Dragos Horvath, Oleksandr Oksiuta, Gilles Marcou, Alexandre Varnek, Sergey V. Ryabukhin, Kostiantyn Gavrylenko, Olga Klimchuk
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, ⟨10.1021/acs.jcim.1c00754⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2021, ⟨10.1021/acs.jcim.1c00754⟩
Most of the existing computational tools for de novo library design are focused on the generation, rational selection, and combination of promising structural motifs to form members of the new library. However, the absence of a direct link between th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::339be234b6496524bfdbf57ccf8cac55
https://doi.org/10.26434/chemrxiv-2021-v53hl-v2
https://doi.org/10.26434/chemrxiv-2021-v53hl-v2
Autor:
Alexandre Varnek, Olga Klimchuk, Dragos Horvath, Dmitriy M. Volochnyuk, Kostiantyn Gavrylenko, Sergey V. Ryabukhin, Oleksandr Oksiuta, Gilles Marcou, Yuliana Zabolotna
Here we present a new open-source toolkit for library design, called Synthons Interpreter or SynthI that allows merging those chemical space of the retrosynthetically generated fragments and the pool of available reagents into a single synthons space
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b19ab4fe7713ef427a5c112ea7f2081
https://doi.org/10.33774/chemrxiv-2021-v53hl-v2
https://doi.org/10.33774/chemrxiv-2021-v53hl-v2
Publikováno v:
Journal of Molecular Structure
Journal of Molecular Structure, Elsevier, 2019, 1198, pp.126897. ⟨10.1016/j.molstruc.2019.126897⟩
Journal of Molecular Structure, Elsevier, 2019, 1198, pp.126897. ⟨10.1016/j.molstruc.2019.126897⟩
In this work we report extensive DFT study of sydnone-alkyne cyclization which included investigation of the reaction mechanism, analysis of different factors affecting sydnone and alkyne reactivity as well as attempt to reproduce quantitatively expe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1836ed0c40de9b1a7c391e14062db2b1
https://hal.archives-ouvertes.fr/hal-03133365/document
https://hal.archives-ouvertes.fr/hal-03133365/document
Autor:
Pavel G. Polishchuk, Andrey V. Bodrov, Igor V. Tetko, Timur R. Gimadiev, Timur I. Madzhidov, Alexandre Varnek, Iury Casciuc, Igor S. Antipin, R. I. Nugmanov, Olga Klimchuk
Publikováno v:
Molecular Informatics
Molecular Informatics, Wiley-VCH, 2019, 38 (4), pp.1800104. ⟨10.1002/minf.201800104⟩
Mol. Inform. 38:1800104 (2019)
Molecular Informatics, Wiley-VCH, 2019, 38 (4), pp.1800104. ⟨10.1002/minf.201800104⟩
Mol. Inform. 38:1800104 (2019)
Here, we report the data visualization, analysis and modeling for a large set of 4830 S(N)2 reactions the rate constant of which (logk) was measured at different experimental conditions (solvent, temperature). The reactions were encoded by one single
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48b12fadb4ad6098420fb144a8dea4d3
https://hal.archives-ouvertes.fr/hal-03384446
https://hal.archives-ouvertes.fr/hal-03384446
Autor:
Alexandre Varnek, Olga Klimchuk, Igor S. Antipin, R. I. Nugmanov, Arkadii Lin, Timur I. Madzhidov
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2016, 56 (11), pp.2140-2148. ⟨10.1021/acs.jcim.6b00319⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2016, 56 (11), pp.2140-2148. ⟨10.1021/acs.jcim.6b00319⟩
We report a new method to assess protective groups (PGs) reactivity as a function of reaction conditions (catalyst, solvent) using raw reaction data. It is based on an intuitive similarity principle for chemical reactions: similar reactions proceed u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4d878bbbecb3a2d07e20511a293b6db
https://hal.archives-ouvertes.fr/hal-03150651
https://hal.archives-ouvertes.fr/hal-03150651
Autor:
Gilles Marcou, Cédric Gaudin, Igor V. Tetko, Alexandre Varnek, Dragos Horvath, Vitaly P. Solov'ev, Olga Klimchuk, Frank Hoonakker, Denis Fourches, Philippe Vayer
Publikováno v:
Current Computer Aided-Drug Design
Current Computer Aided-Drug Design, Bentham Science Publishers, 2008, 4 (3), pp.191-198. ⟨10.2174/157340908785747465⟩
Current Computer Aided-Drug Design, Bentham Science Publishers, 2008, 4 (3), pp.191-198. ⟨10.2174/157340908785747465⟩
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dba10858b336bfdd2f182eec077431c6
https://doi.org/10.2174/157340908785747465
https://doi.org/10.2174/157340908785747465