AIMC Topic: Antiviral Agents
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De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations.
Computers in biology and medicine
Oct 25, 2021
The main protease of SARS-CoV-2 is a critical target for the design and development of antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative network via transfer learning in order to identify the four best candidates ca...
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds.
The journal of physical chemistry. B
Oct 18, 2021
The prerequisite of therapeutic drug design and discovery is to identify novel molecules and developing lead candidates with desired biophysical and biochemical properties. Deep generative models have demonstrated their ability to find such molecules...
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...
Drug Evaluation, Preclinical
Supervised Machine Learning
COVID-19 Drug Treatment
Humans
Antiviral Agents
SARS-CoV-2
Coronavirus Protease Inhibitors
Pandemics
Molecular Docking Simulation
Support Vector Machine
Viral Nonstructural Proteins
Viral Proteases
COVID-19
Molecular Dynamics Simulation
Small Molecule Libraries
Databases, Pharmaceutical
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