AIMC Topic: Coronavirus 3C Proteases

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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 Sep 9, 2020
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 ...
Coronavirus 3C Proteases Viral Nonstructural Proteins Small Molecule Libraries Betacoronavirus Pneumonia, Viral Cysteine Endopeptidases Cholinesterase Inhibitors Enzyme Inhibitors Neuraminidase Acetylcholinesterase Humans Neural Networks, Computer Molecular Docking Simulation Drug Design Antiviral Agents Coronavirus Infections Influenza A virus COVID-19 SARS-CoV-2 Artificial Intelligence Pandemics
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Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov.

Interdisciplinary sciences, computational life sciences Jun 1, 2020
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...
Betacoronavirus Pneumonia, Viral Coronavirus 3C Proteases Databases, Pharmaceutical Structural Homology, Protein Sequence Alignment Drug Design Cysteine Endopeptidases Deep Learning Oligopeptides Antiviral Agents Amino Acid Sequence Molecular Dynamics Simulation COVID-19 Viral Nonstructural Proteins Models, Molecular Coronavirus Infections User-Computer Interface Drug Evaluation, Preclinical SARS-CoV-2 Databases, Nucleic Acid Ligands Catalytic Domain Humans Pandemics
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A deep learning model for structure-based bioactivity optimization and its application in the bioactivity optimization of a SARS-CoV-2 main protease inhibitor.

European journal of medicinal chemistry Jul 5, 2025
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
COVID-19 SARS-CoV-2 Humans Antiviral Agents Structure-Activity Relationship Molecular Structure Drug Discovery Deep Learning Coronavirus 3C Proteases COVID-19 Drug Treatment Protease Inhibitors
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Drug repurposing targeting COVID-19 3CL protease using molecular docking and machine learning regression approaches.

Scientific reports May 28, 2025
The COVID-19 pandemic has initiated a global health emergency, with an exigent need for an effective cure. Progressively, drug repurposing is emerging as a promising solution for saving time, cost, and labor. However, the number of drug candidates th...
Drug Repositioning COVID-19 Drug Treatment Machine Learning Antiviral Agents Cysteine Endopeptidases Pandemics Protein Binding Quantitative Structure-Activity Relationship SARS-CoV-2 Viral Nonstructural Proteins Humans COVID-19 Molecular Docking Simulation Betacoronavirus Coronavirus 3C Proteases
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