AIMC Topic: NF-E2-Related Factor 2

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Machine Learning of Three-Dimensional Protein Structures to Predict the Functional Impacts of Genome Variation.

Journal of chemical information and modeling Apr 18, 2024
Research in the human genome sciences generates a substantial amount of genetic data for hundreds of thousands of individuals, which concomitantly increases the number of variants of unknown significance (VUS). Bioinformatic analyses can successfully...
Humans Machine Learning Genome, Human Protein Conformation NF-E2-Related Factor 2 Proto-Oncogene Proteins c-myc Computational Biology Models, Molecular Genetic Variation
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Exploring the NRF2-TP53 Signaling Network Through Machine Learning and Pan-Cancer Analysis: Identifying Potential targets for Cancer Prognosis Related to Oxidative Stress.

Advanced biology Mar 22, 2024
Oxidative stress (OXS) is closely related to tumor prognosis and immune response, while TP53 integrated with NRF2 is closely associated with the regulation of cancer-related OXS. Hence, constructing a TP53-NRF2 integrated OXS signature of pan-cancer ...
Tumor Suppressor Protein p53 NF-E2-Related Factor 2 Oxidative Stress Gene Expression Regulation, Neoplastic Signal Transduction Prognosis Humans Neoplasms Machine Learning
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A Multimodal Deep Learning Framework for Predicting PPI-Modulator Interactions.

Journal of chemical information and modeling Dec 1, 2023
Protein-protein interactions (PPIs) are essential for various biological processes and diseases. However, most existing computational methods for identifying PPI modulators require either target structure or reference modulators, which restricts thei...
NF-E2-Related Factor 2 Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1 Molecular Docking Simulation Deep Learning
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Use of Deep-Learning Assisted Assessment of Cardiac Parameters in Zebrafish to Discover Cyanidin Chloride as a Novel Keap1 Inhibitor Against Doxorubicin-Induced Cardiotoxicity.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Sep 7, 2023
Doxorubicin-induced cardiomyopathy (DIC) brings tough clinical challenges as well as continued demand in developing agents for adjuvant cardioprotective therapies. Here, a zebrafish phenotypic screening with deep-learning assisted multiplex cardiac f...
Molecular Docking Simulation Deep Learning Oxidative Stress Zebrafish Artificial Intelligence Animals Kelch-Like ECH-Associated Protein 1 Doxorubicin NF-E2-Related Factor 2 Cardiotoxicity
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Applying deep learning to iterative screening of medium-sized molecules for protein-protein interaction-targeted drug discovery.

Chemical communications (Cambridge, England) May 30, 2023
We combined a library of medium-sized molecules with iterative screening using multiple machine learning algorithms that were ligand-based, which resulted in a large increase of the hit rate against a protein-protein interaction target. This was demo...
Deep Learning Protein Binding NF-E2-Related Factor 2 Drug Discovery Kelch-Like ECH-Associated Protein 1
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Virtual Screening of Nrf2 Dietary-Derived Agonists and Safety by a New Deep-Learning Model and Verified and .

Journal of agricultural and food chemistry May 17, 2023
Nuclear factor (erythroid-derived 2)-like 2 (Nrf2) is an essential regulatory target of antioxidants, but the lack of Nrf2 active site information has hindered discovery of new Nrf2 agonists from food-derived compounds by large-scale virtual screenin...
Carbon Tetrachloride NF-E2-Related Factor 2 Animals Diet Deep Learning Rats Liver Oxidative Stress Antioxidants
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Machine Learning Identifies Pan-Cancer Landscape of Nrf2 Oxidative Stress Response Pathway-Related Genes.

Oxidative medicine and cellular longevity Feb 17, 2022
BACKGROUND: Oxidative stress produced a large amount of reactive oxygen species (ROS), which played a pivotal role in balanced ability and determining cell fate. The activated Nrf2 signaling pathway that responds to the excessive ROS regulated the ex...
Reactive Oxygen Species Mutation Rate NF-E2-Related Factor 2 Oxidative Stress Gene Expression Regulation, Neoplastic Signal Transduction Prognosis Survival Rate Tumor Microenvironment Transcriptome Case-Control Studies Biomarkers, Tumor Neoplasms Humans Machine Learning Phenotype
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VirtualFlow Ants-Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization.

International journal of molecular sciences May 28, 2021
The docking program PLANTS, which is based on ant colony optimization (ACO) algorithm, has many advanced features for molecular docking. Among them are multiple scoring functions, the possibility to model explicit displaceable water molecules, and th...
Algorithms Reproducibility of Results Molecular Docking Simulation Ligands Protein Conformation Protein Binding Computational Biology Artificial Intelligence NF-E2-Related Factor 2 Thermodynamics Kelch-Like ECH-Associated Protein 1
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Identification of novel inhibitors of Keap1/Nrf2 by a promising method combining protein-protein interaction-oriented library and machine learning.

Scientific reports Apr 1, 2021
Protein-protein interactions (PPIs) are prospective but challenging targets for drug discovery, because screening using traditional small-molecule libraries often fails to identify hits. Recently, we developed a PPI-oriented library comprising 12,593...
Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1 NF-E2-Related Factor 2 Binding Sites Small Molecule Libraries Machine Learning Molecular Docking Simulation Drug Discovery Molecular Structure Ligands Humans Protein Interaction Maps Molecular Dynamics Simulation Molecular Conformation Protein Binding Structure-Activity Relationship
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Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.

Journal of the American Chemical Society Mar 8, 2021
Macrocycles, including macrocyclic peptides, have shown promise for targeting challenging protein-protein interactions (PPIs). One PPI of high interest is between Kelch-like ECH-Associated Protein-1 (KEAP1) and Nuclear Factor (Erythroid-derived 2)-li...
Crystallography, X-Ray Cyclization Hydrogen Bonding Kelch-Like ECH-Associated Protein 1 Humans Fluorescence Polarization Nuclear Magnetic Resonance, Biomolecular Mutagenesis, Site-Directed Protein Binding Machine Learning NF-E2-Related Factor 2 Recombinant Proteins Peptides Amino Acid Motifs Structure-Activity Relationship
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