Zobrazeno 1 - 10
of 285
pro vyhledávání: '"Alexandre Varnek"'
Autor:
Lisa Chedik, Shamkhal Baybekov, Frédéric Cosnier, Gilles Marcou, Alexandre Varnek, Catherine Champmartin
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-14 (2024)
Abstract The cutaneous absorption parameters of xenobiotics are crucial for the development of drugs and cosmetics, as well as for assessing environmental and occupational chemical risks. Despite the great variability in the design of experimental co
Externí odkaz:
https://doaj.org/article/abb8b272f01246fbbcd78c4f414d320c
Autor:
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-8 (2023)
Abstract We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speaker
Externí odkaz:
https://doaj.org/article/c9a69d2acfea4f7f825f83006b877516
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-9 (2022)
Abstract We report a novel approach for grading chemical structure drawings for remote teaching, integrated into the Moodle platform. Typically, existing online platforms use a binary grading system, which often fails to give a nuanced evaluation of
Externí odkaz:
https://doaj.org/article/b3b2656e9f264dbf8e559a5fb5a22ddf
Autor:
Alexey A. Orlov, Alain Valtz, Christophe Coquelet, Xavier Rozanska, Erich Wimmer, Gilles Marcou, Dragos Horvath, Bénédicte Poulain, Alexandre Varnek, Frédérick de Meyer
Publikováno v:
Communications Chemistry, Vol 5, Iss 1, Pp 1-7 (2022)
Amine mixtures are industrially used for carbon capture, whereby sluggish reaction kinetics are sped up with piperazine additives. Here, the authors report an experimentally verified computational approach that combines kinetic experiments, molecular
Externí odkaz:
https://doaj.org/article/c6466834610146b2b6ac72be72a07c8c
Publikováno v:
Molecules, Vol 28, Iss 11, p 4477 (2023)
Ab initio kinetic studies are important to understand and design novel chemical reactions. While the Artificial Force Induced Reaction (AFIR) method provides a convenient and efficient framework for kinetic studies, accurate explorations of reaction
Externí odkaz:
https://doaj.org/article/3d0a88e2e9554ad2a342df7c830a4bfd
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:
Maria Yu. Zakharova, Alexandra A. Kuznetsova, Victoria I. Uvarova, Anastasiia D. Fomina, Liubov I. Kozlovskaya, Elena N. Kaliberda, Inna N. Kurbatskaia, Ivan V. Smirnov, Anatoly A. Bulygin, Vera D. Knorre, Olga S. Fedorova, Alexandre Varnek, Dmitry I. Osolodkin, Aydar A. Ishmukhametov, Alexey M. Egorov, Alexander G. Gabibov, Nikita A. Kuznetsov
Publikováno v:
Frontiers in Pharmacology, Vol 12 (2021)
The design of effective target-specific drugs for COVID-19 treatment has become an intriguing challenge for modern science. The SARS-CoV-2 main protease, Mpro, responsible for the processing of SARS-CoV-2 polyproteins and production of individual com
Externí odkaz:
https://doaj.org/article/d34b9bc2a37f410db93fca2863eda72a
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:
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek
Publikováno v:
Journal of Chemical Information and Modeling. 62:5471-5484
In order to better foramize it, the notorious inverse-QSAR problem (finding structures of given QSAR-predicted properties) is considered in this paper as a two-step process including (i) finding "seed" descriptor vectors corresponding to user-constra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::994dc8d7983c4f4562983bd25c278265
https://doi.org/10.1021/acs.jcim.2c01086
https://doi.org/10.1021/acs.jcim.2c01086
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