AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease

Over the past three years, significant progress has been made in the development of novel promising drug candidates against COVID-19. However, SARS-CoV-2 mutations resulting in the emergence of new viral strains that can be resistant to the drugs used currently in the clinic necessitate the developm...

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Vydané v:	International journal of molecular sciences Ročník 24; číslo 9; s. 8083
Hlavní autori:	Andrianov, Alexander M., Shuldau, Mikita A., Furs, Konstantin V., Yushkevich, Artsemi M., Tuzikov, Alexander V.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Switzerland MDPI AG 29.04.2023 MDPI
Predmet:	Analysis Artificial Intelligence Clinical trials Coronavirus 3C Proteases - antagonists & inhibitors Coronaviruses COVID-19 COVID-19 Drug Treatment Deep learning Drug Discovery - methods Drugs FDA approval Health aspects Ligands Machine learning Models, Molecular Neural networks Neural Networks, Computer Pharmacokinetics Proteases Proteins Severe acute respiratory syndrome coronavirus 2 Small Molecule Libraries - pharmacology Small Molecule Libraries - therapeutic use Viral proteins deep learning generative autoencoder SARS-CoV-2 molecular docking virtual screening main protease binding free energy calculations anti-SARS-CoV-2 drugs molecular dynamics
ISSN:	1422-0067, 1661-6596, 1422-0067
On-line prístup:	Získať plný text
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