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Coronavirus Protease Inhibitors

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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 33119257
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...
Antiviral Agents Catalytic Domain Coronavirus 3C Proteases Coronavirus Protease Inhibitors Drug Discovery Drug Repositioning Molecular Dynamics Simulation Neural Networks, Computer Protein Binding Workflow
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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 34299333
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...
Antiviral Agents Coronavirus Protease Inhibitors COVID-19 COVID-19 Drug Treatment Databases, Pharmaceutical Drug Evaluation, Preclinical Humans Molecular Docking Simulation Molecular Dynamics Simulation Pandemics SARS-CoV-2 Small Molecule Libraries Supervised Machine Learning Support Vector Machine Viral Nonstructural Proteins Viral Proteases
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