AIMC Topic: Antiviral Agents
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Computational investigation of drug bank compounds against 3C-like protease (3CL) of SARS-CoV-2 using deep learning and molecular dynamics simulation.
Molecular diversity
Oct 12, 2021
Blocking the main replicating enzyme, 3 Chymotrypsin-like protease (3CL) is the most promising drug development strategy against the SARS-CoV-2 virus, responsible for the current COVID-19 pandemic. In the present work, 9101 drugs obtained from the dr...
Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking.
Journal of chemical information and modeling
Oct 11, 2021
Here, we report the implementation and application of a simple, structure-aware framework to generate target-specific screening libraries. Our approach combines advances in generative artificial intelligence (AI) with conventional molecular docking t...
Prediction for understanding the effectiveness of antiviral peptides.
Computational biology and chemistry
Oct 8, 2021
The low efficacy of current antivirals in conjunction with the resistance of viruses against existing antiviral drugs has resulted in the demand for the development of novel antiviral agents. Antiviral peptides (AVPs) are those bioactive peptides hav...
StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors.
Journal of computer-aided molecular design
Oct 8, 2021
Fast and accurate identification of inhibitors with potency against HCV NS5B polymerase is currently a challenging task. As conventional experimental methods is the gold standard method for the design and development of new HCV inhibitors, they often...
An artificial intelligence model to predict hepatocellular carcinoma risk in Korean and Caucasian patients with chronic hepatitis B.
Journal of hepatology
Oct 2, 2021
BACKGROUND & AIMS: Several models have recently been developed to predict risk of hepatocellular carcinoma (HCC) in patients with chronic hepatitis B (CHB). Our aims were to develop and validate an artificial intelligence-assisted prediction model of...
Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2-ACE2 interface.
PloS one
Sep 9, 2021
The current pandemic outbreak clearly indicated the urgent need for tools allowing fast predictions of bioactivity of a large number of compounds, either available or at least synthesizable. In the computational chemistry toolbox, several such tools ...
LUNAR :Drug Screening for Novel Coronavirus Based on Representation Learning Graph Convolutional Network.
IEEE/ACM transactions on computational biology and bioinformatics
Aug 6, 2021
An outbreak of COVID-19 that began in late 2019 was caused by a novel coronavirus(SARS-CoV-2). It has become a global pandemic. As of June 9, 2020, it has infected nearly 7 million people and killed more than 400,000, but there is no specific drug. T...
Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.
International journal of molecular sciences
Jul 19, 2021
In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort on studying the infection molecular mechanisms. Several vaccine formulations are nowadays a...
Viral Proteases
Small Molecule Libraries
Databases, Pharmaceutical
Coronavirus Protease Inhibitors
Humans
Drug Evaluation, Preclinical
Pandemics
Supervised Machine Learning
COVID-19
Molecular Docking Simulation
COVID-19 Drug Treatment
SARS-CoV-2
Antiviral Agents
Viral Nonstructural Proteins
Support Vector Machine
Molecular Dynamics Simulation
Recent advances in drug repurposing using machine learning.
Current opinion in chemical biology
Jul 16, 2021
Drug repurposing aims to find new uses for already existing and approved drugs. We now provide a brief overview of recent developments in drug repurposing using machine learning alongside other computational approaches for comparison. We also highlig...
An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.
BioMed research international
Jun 24, 2021
The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic ...
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