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Coronavirus 3C Proteases

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Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov.

Interdisciplinary sciences, computational life sciences 32488835
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are some drugs to treat 2019-nCoV, there is no proper scientific evidence abou...
Amino Acid Sequence Antiviral Agents Betacoronavirus Catalytic Domain Coronavirus 3C Proteases Coronavirus Infections COVID-19 Cysteine Endopeptidases Databases, Nucleic Acid Databases, Pharmaceutical Deep Learning Drug Design Drug Evaluation, Preclinical Humans Ligands Models, Molecular Molecular Dynamics Simulation Oligopeptides Pandemics Pneumonia, Viral SARS-CoV-2 Sequence Alignment Structural Homology, Protein User-Computer Interface Viral Nonstructural Proteins
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Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization.

Journal of chemical information and modeling 32845150
Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...
Acetylcholinesterase Antiviral Agents Artificial Intelligence Betacoronavirus Cholinesterase Inhibitors Coronavirus 3C Proteases Coronavirus Infections COVID-19 Cysteine Endopeptidases Drug Design Enzyme Inhibitors Humans Influenza A virus Molecular Docking Simulation Neural Networks, Computer Neuraminidase Pandemics Pneumonia, Viral SARS-CoV-2 Small Molecule Libraries Viral Nonstructural Proteins
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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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Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.

Scientific reports 33230180
COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is the vital molecular target against the SAR...
Anti-HIV Agents Antiviral Agents Cheminformatics Coronavirus 3C Proteases COVID-19 COVID-19 Drug Treatment Deep Learning Drug Evaluation, Preclinical Drug Repositioning HIV-1 Humans Infectious bronchitis virus Molecular Docking Simulation Molecular Dynamics Simulation Protease Inhibitors SARS-CoV-2
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