AIMC Topic: Coronavirus Protease Inhibitors

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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...
Humans Pandemics COVID-19 SARS-CoV-2 Molecular Docking Simulation Antiviral Agents Support Vector Machine Molecular Dynamics Simulation Drug Evaluation, Preclinical Supervised Machine Learning COVID-19 Drug Treatment Viral Nonstructural Proteins Small Molecule Libraries Databases, Pharmaceutical Coronavirus Protease Inhibitors Viral Proteases
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Profiling SARS-CoV-2 Main Protease (M) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields.

ACS combinatorial science Oct 29, 2020
The current COVID-19 pandemic caused by a novel coronavirus SARS-CoV-2 urgently calls for a working therapeutic. Here, we report a computation-based workflow for efficiently selecting a subset of FDA-approved drugs that can potentially bind to the SA...
Neural Networks, Computer Drug Discovery Antiviral Agents Protein Binding Drug Repositioning Workflow Molecular Dynamics Simulation Catalytic Domain Coronavirus 3C Proteases Coronavirus Protease Inhibitors
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