AIMC Topic: Antiviral Agents
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Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus.
Journal of biomolecular structure & dynamics
May 23, 2023
Monkeypox virus (MPXV) outbreak is a serious public health concern that requires international attention. P37 of MPXV plays a pivotal role in DNA replication and acts as one of the promising targets for antiviral drug design. In this study, we intent...
Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.
Molecular diversity
Feb 24, 2023
To date, the COVID-19 pandemic has still been infectious around the world, continuously causing social and economic damage on a global scale. One of the most important therapeutic targets for the treatment of COVID-19 is the main protease (Mpro) of S...
DRaW: prediction of COVID-19 antivirals by deep learning-an objection on using matrix factorization.
BMC bioinformatics
Feb 15, 2023
BACKGROUND: Due to the high resource consumption of introducing a new drug, drug repurposing plays an essential role in drug discovery. To do this, researchers examine the current drug-target interaction (DTI) to predict new interactions for the appr...
Feedback-AVPGAN: Feedback-guided generative adversarial network for generating antiviral peptides.
Journal of bioinformatics and computational biology
Dec 14, 2022
In this study, we propose , a system that aims to computationally generate novel antiviral peptides (AVPs). This system relies on the key premise of the Generative Adversarial Network (GAN) model and the Feedback method. GAN, a generative modeling ap...
Deep-AVPpred: Artificial Intelligence Driven Discovery of Peptide Drugs for Viral Infections.
IEEE journal of biomedical and health informatics
Oct 4, 2022
Rapid increase in viral outbreaks has resulted in the spread of viral diseases in diverse species and across geographical boundaries. The zoonotic viral diseases have greatly affected the well-being of humans, and the COVID-19 pandemic is a burning e...
Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen.
European journal of medicinal chemistry
Oct 3, 2022
SARS-CoV-2 3CL protease is one of the key targets for drug development against COVID-19. Most known SARS-CoV-2 3CL protease inhibitors act by covalently binding to the active site cysteine. Yet, computational screens against this enzyme were mainly f...
Development of a deep learning-based quantitative structure-activity relationship model to identify potential inhibitors against the 3C-like protease of SARS-CoV-2.
Future medicinal chemistry
Sep 30, 2022
In the recent COVID-19 pandemic, SARS-CoV-2 infection spread worldwide. The 3C-like protease (3CLpro) is a promising drug target for SARS-CoV-2. We constructed a deep learning-based convolutional neural network-quantitative structure-activity relat...
Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model.
Biomolecules
Aug 21, 2022
The outbreak of COVID-19 caused millions of deaths worldwide, and the number of total infections is still rising. It is necessary to identify some potentially effective drugs that can be used to prevent the development of severe symptoms, or even dea...
Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.
International journal of molecular sciences
Mar 17, 2022
The recent covid crisis has provided important lessons for academia and industry regarding digital reorganization. Among the fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponent...
Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screening.
Future medicinal chemistry
Feb 27, 2022
Since December 2019, SARS-CoV-2 has continued to spread rapidly around the world. The effective drugs may provide a long-term strategy to combat this virus. The main protease (Mpro) and papain-like protease (PLpro) are two important targets for the ...
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