AIMC Topic: Viral Nonstructural Proteins

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Enhancing HCV NS3 Inhibitor Classification with Optimized Molecular Fingerprints Using Random Forest.

International journal of molecular sciences Mar 17, 2025
The classification of Hepatitis C virus (HCV) NS3 inhibitors is essential for identifying potential antiviral agents through computational methods. This study aims to develop an optimized machine learning (ML) model using random forest (RF) and molec...
Humans Machine Learning Drug Discovery Viral Nonstructural Proteins Protease Inhibitors DEAD-box RNA Helicases Viral Proteases Nucleoside-Triphosphatase Antiviral Agents Random Forest Hepacivirus Serine Endopeptidases
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Respiratory Syncytial Virus Vaccine Design Using Structure-Based Machine-Learning Models.

Viruses May 22, 2024
When designing live-attenuated respiratory syncytial virus (RSV) vaccine candidates, attenuating mutations can be developed through biologic selection or reverse-genetic manipulation and may include point mutations, codon and gene deletions, and geno...
Respiratory Syncytial Virus, Human Humans Viral Nonstructural Proteins Vaccines, Attenuated Machine Learning Virus Replication Cell Line Respiratory Syncytial Virus Vaccines Amino Acid Substitution Mutation Respiratory Syncytial Virus Infections
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Interface design of SARS-CoV-2 symmetrical nsp7 dimer and machine learning-guided nsp7 sequence prediction reveals physicochemical properties and hotspots for nsp7 stability, adaptation, and therapeutic design.

Physical chemistry chemical physics : PCCP May 8, 2024
The COVID-19 pandemic, driven by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), necessitates a profound understanding of the virus and its lifecycle. As an RNA virus with high mutation rates, SARS-CoV-2 exhibits genetic variability lea...
Protein Multimerization Coronavirus RNA-Dependent RNA Polymerase SARS-CoV-2 Mutation Amino Acid Sequence Humans Viral Nonstructural Proteins Machine Learning COVID-19
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HBCVTr: an end-to-end transformer with a deep neural network hybrid model for anti-HBV and HCV activity predictor from SMILES.

Scientific reports Apr 22, 2024
Hepatitis B and C viruses (HBV and HCV) are significant causes of chronic liver diseases, with approximately 350 million infections globally. To accelerate the finding of effective treatment options, we introduce HBCVTr, a novel ligand-based drug des...
Drug Design Antiviral Agents Hepatitis B virus Hepatitis B Molecular Dynamics Simulation Humans Neural Networks, Computer Molecular Docking Simulation Hepacivirus Hepatitis C Ligands Viral Nonstructural Proteins
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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...
Internet Hepacivirus Hepatitis C Enzyme Inhibitors Viral Nonstructural Proteins Machine Learning Algorithms Antiviral Agents Support Vector Machine RNA-Dependent RNA Polymerase Humans
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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...
Drug Evaluation, Preclinical Supervised Machine Learning COVID-19 Drug Treatment Viral Nonstructural Proteins Small Molecule Libraries Databases, Pharmaceutical Coronavirus Protease Inhibitors SARS-CoV-2 Viral Proteases Molecular Docking Simulation Humans Antiviral Agents Pandemics Support Vector Machine COVID-19 Molecular Dynamics Simulation
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Super resolution microscopy and deep learning identify Zika virus reorganization of the endoplasmic reticulum.

Scientific reports Dec 1, 2020
The endoplasmic reticulum (ER) is a complex subcellular organelle composed of diverse structures such as tubules, sheets and tubular matrices. Flaviviruses such as Zika virus (ZIKV) induce reorganization of ER membranes to facilitate viral replicatio...
Deep Learning Cell Line, Tumor Microscopy Extracellular Matrix RNA, Double-Stranded Zika Virus Humans Zika Virus Infection Brain Viral Nonstructural Proteins Organoids Endoplasmic Reticulum
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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 ...
SARS-CoV-2 Molecular Docking Simulation Humans Antiviral Agents Neural Networks, Computer Enzyme Inhibitors Drug Design Betacoronavirus Coronavirus Infections Artificial Intelligence Influenza A virus Viral Nonstructural Proteins Pneumonia, Viral Neuraminidase Pandemics Coronavirus 3C Proteases Small Molecule Libraries Acetylcholinesterase COVID-19 Cysteine Endopeptidases Cholinesterase Inhibitors
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The use of knowledge management tools in viroinformatics. Example study of a highly conserved sequence motif in Nsp3 of SARS-CoV-2 as a therapeutic target.

Computers in biology and medicine Aug 13, 2020
Knowledge management tools that assist in systematic review and exploration of scientific knowledge generally are of obvious potential importance in evidence based medicine in general, but also to the design of therapeutics based on the protein subse...
Conserved Sequence Betacoronavirus Humans Pneumonia, Viral Artificial Intelligence Coronavirus Papain-Like Proteases Drug Development Amino Acid Sequence Pandemics Coronavirus Infections COVID-19 Viral Nonstructural Proteins SARS-CoV-2 Binding Sites Computational Biology
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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 Drug Design Sequence Alignment Molecular Dynamics Simulation Ligands Deep Learning Cysteine Endopeptidases Humans Drug Evaluation, Preclinical Catalytic Domain User-Computer Interface Databases, Pharmaceutical Pandemics Oligopeptides Amino Acid Sequence Antiviral Agents Structural Homology, Protein COVID-19 Coronavirus Infections Viral Nonstructural Proteins Models, Molecular SARS-CoV-2 Databases, Nucleic Acid
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