AIMC Topic: Kelch-Like ECH-Associated Protein 1

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Cyclic peptide structure prediction and design using AlphaFold2.

Nature communications May 21, 2025
Small cyclic peptides have gained significant traction as a therapeutic modality; however, the development of deep learning methods for accurately designing such peptides has been slow, mostly due to the lack of sufficiently large training sets. Here...
Deep Learning Computational Biology Models, Molecular Humans Drug Design Protein Conformation Proto-Oncogene Proteins c-mdm2 Kelch-Like ECH-Associated Protein 1 Amino Acid Sequence Peptides, Cyclic Crystallography, X-Ray
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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...
Molecular Docking Simulation Deep Learning NF-E2-Related Factor 2 Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1
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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...
Animals Molecular Docking Simulation Deep Learning Artificial Intelligence Kelch-Like ECH-Associated Protein 1 Doxorubicin NF-E2-Related Factor 2 Oxidative Stress Cardiotoxicity Zebrafish
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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...
Drug Discovery Deep Learning Protein Binding NF-E2-Related Factor 2 Kelch-Like ECH-Associated Protein 1
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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...
Thermodynamics Kelch-Like ECH-Associated Protein 1 Molecular Docking Simulation Protein Binding Computational Biology Ligands Protein Conformation NF-E2-Related Factor 2 Artificial Intelligence Algorithms Reproducibility of Results
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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...
Humans Protein Interaction Mapping Machine Learning Kelch-Like ECH-Associated Protein 1 Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding NF-E2-Related Factor 2 Ligands Binding Sites Structure-Activity Relationship Drug Discovery Molecular Conformation Small Molecule Libraries Molecular Structure Protein Interaction Maps
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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...
Amino Acid Motifs Humans Cyclization Recombinant Proteins Kelch-Like ECH-Associated Protein 1 Structure-Activity Relationship Crystallography, X-Ray Machine Learning Nuclear Magnetic Resonance, Biomolecular Peptides Hydrogen Bonding NF-E2-Related Factor 2 Protein Binding Fluorescence Polarization Mutagenesis, Site-Directed
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RASPELD to Perform High-End Screening in an Academic Environment toward the Development of Cancer Therapeutics.

ChemMedChem Aug 23, 2018
The identification of compounds for dissecting biological functions and the development of novel drug molecules are central tasks that often require screening campaigns. However, the required architecture is cost- and time-intensive. Herein we descri...
Education, Graduate Mutation Kelch-Like ECH-Associated Protein 1 NF-E2-Related Factor 2 Drug Evaluation, Preclinical Ligands Protein Binding Biological Assay Small Molecule Libraries ErbB Receptors Humans Dose-Response Relationship, Drug Protein Kinase Inhibitors Antineoplastic Agents Robotics
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