Adaptation of the REINVENT neural network architecture to generate potential HIV-1 entry inhibitors

Autor: D. A. Varabyeu, A. D. Karpenko, A. V. Tuzikov, A. M. Andrianov

Publikováno v: Informatika, Vol 21, Iss 3, Pp 80-93 (2024)

Objectives. The main purpose of this work is to adapt the architecture of the REINVENT neural network to generate potential inhibitors of the HIV-1 envelope protein gp120 using in the learning process with reinforcement of molecular docking on GPUs.M

Externí odkaz: https://doaj.org/article/8f1ff5a9add1419390b5798955cf34dc

A community effort to discover small molecule SARS-CoV-2 inhibitors

Autor: Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet-Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick A. Antonopoulos, Nikolaos E. Epitropakis, Agamemnon K. Krasoulis, Vassilis P. Pitsikalis, Stavros T. Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal-zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y.J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng-Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D'Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz-Chicharro, Francesco Musiani, Ariane Nunes-Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi-Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang-Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks III, Babak Falsafi, Bryan Ford, Adolfo García-Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::28010b1a0350f378ef0dcc633e87f6e1
https://doi.org/10.26434/chemrxiv-2023-1d5w8

PARAMETERS OPTIMIZATION OF METAL-DIELECTRIC NANOSTRUCTURES FOR SENSOR APPLICATIONS

Autor: V. I. Egorov, I. V. Zvyagin, E. D. Karpenko, D. A. Klyukin, A. I. Sidorov

Publikováno v: Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki, Vol 14, Iss 4, Pp 69-73 (2014)

We present calculation results of optical properties of silver nanoparticles with dielectric shell in relation to their applications in chemical and biosensors. Absorption cross-section calculation for spherical silver nanoparticles was performed by

Externí odkaz: https://doaj.org/article/df2ce6095a70413792c0183fe5b55e13

Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease

Autor: Yuri V. Kornoushenko, Anna D. Karpenko, Alexander M. Andrianov, Alexander V. Tuzikov, Ivan P. Bosko

Publikováno v: Journal of Biomolecular Structure & Dynamics
article-version (VoR) Version of Record
Journal of Biomolecular Structure and Dynamics

A computational approach to in silico drug discovery was carried out to identify small druglike compounds able to show structural and functional mimicry of the high affinity ligand X77, potent non-covalent inhibitor of SARS-COV-2 main protease (MPro)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04754ef9b20bd819a61329818b345805
https://doi.org/10.1080/07391102.2020.1792989

Essence of concept of critical thinking and its historiogenesis

Autor: O. D. Karpenko

Publikováno v: Pedagogical sciences reality and perspectives. :107-112

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9c8ffba4402f3698cf2f3f4356191247
https://doi.org/10.31392/npu-nc.series5.2020.77.24