AIMC Topic: Protein Aggregates

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Massively parallel genetic perturbation suggests the energetic structure of an amyloid-β transition state.

Science advances Jun 11, 2025
Amyloid aggregates are pathological hallmarks of many human diseases, but how soluble proteins nucleate to form amyloids is poorly understood. Here, we use combinatorial mutagenesis, a kinetic selection assay, and machine learning to massively pertur...
Humans Machine Learning Amyloid beta-Peptides Alzheimer Disease Protein Aggregates Thermodynamics Peptide Fragments Mutation Kinetics
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In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation.

Journal of chemical information and modeling May 29, 2025
The self-aggregation of amyloid-β (Aβ) into fibrils is a hallmark of Alzheimer's disease (AD). Inhibition of Aβ aggregation with small molecule compounds represents a promising therapeutic strategy for AD. However, designing effective ligands is chal...
Protein Aggregates Small Molecule Libraries Machine Learning Molecular Docking Simulation Amyloid beta-Peptides Molecular Dynamics Simulation Drug Evaluation, Preclinical Ligands Humans
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Massive experimental quantification allows interpretable deep learning of protein aggregation.

Science advances Apr 30, 2025
Protein aggregation is a pathological hallmark of more than 50 human diseases and a major problem for biotechnology. Methods have been proposed to predict aggregation from sequence, but these have been trained and evaluated on small and biased experi...
Humans Neural Networks, Computer Proteins Protein Aggregates Deep Learning Computational Biology
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Molecular Insights into α-Synuclein Fibrillation: A Raman Spectroscopy and Machine Learning Approach.

ACS chemical neuroscience Jan 28, 2025
The aggregation of α-synuclein is crucial to the development of Lewy body diseases, including Parkinson's disease and dementia with Lewy bodies. The aggregation pathway of α-synuclein typically involves a defined sequence of nucleation, elongation, a...
Spectrum Analysis, Raman alpha-Synuclein Amyloid Protein Aggregates Humans Machine Learning
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Sulfonic acid functionalized β-amyloid peptide aggregation inhibitors and antioxidant agents for the treatment of Alzheimer's disease: Combining machine learning, computational, in vitro and in vivo approaches.

International journal of biological macromolecules Jan 20, 2025
Alzheimer's disease (AD) is characterized as a neurodegenerative disorder that is caused by plaque formation by accumulating β-amyloid (Aβ), leading to neurocognitive function and impaired mental development. Thus, targeting Aβ represents a promising...
Antioxidants Reactive Oxygen Species Amyloid beta-Peptides Animals Cell Line, Tumor Caenorhabditis elegans Alzheimer Disease Protein Aggregates Sulfonic Acids Humans Machine Learning
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Application of one-class classification using deep learning technique improves the classification of subvisible particles.

Journal of pharmaceutical sciences Nov 29, 2024
Capturing subvisible particles using flow imaging microscopy is useful for evaluating protein aggregates that may induce immunogenicity. Automated labeling is desirable to distinguish harmless components such as silicone oil (SO) from subvisible part...
Immunoglobulin G Deep Learning Image Processing, Computer-Assisted Cluster Analysis Particle Size Albumins Humans Protein Aggregates Silicone Oils
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Particle formation in response to different protein formulations and containers: Insights from machine learning analysis of particle images.

Journal of pharmaceutical sciences Oct 9, 2024
Subvisible particle count is a biotherapeutics stability indicator widely used by pharmaceutical industries. A variety of stresses that biotherapeutics are exposed to during development can impact particle morphology. By classifying particle morpholo...
Protein Aggregates Freezing Chemistry, Pharmaceutical Antibodies, Monoclonal Drug Storage Neural Networks, Computer Protein Stability Drug Compounding Machine Learning Drug Stability Drug Packaging Particle Size
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Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics.

Molecules (Basel, Switzerland) Jun 13, 2024
Intracellular tau fibrils are sources of neurotoxicity and oxidative stress in Alzheimer's. Current drug discovery efforts have focused on molecules with tau fibril disaggregation and antioxidation functions. However, recent studies suggest that memb...
Protein Binding tau Proteins Humans Antioxidants Protein Aggregates Molecular Dynamics Simulation Amyloid Machine Learning Catechin Molecular Docking Simulation
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Discovery of potent inhibitors of α-synuclein aggregation using structure-based iterative learning.

Nature chemical biology Apr 17, 2024
Machine learning methods hold the promise to reduce the costs and the failure rates of conventional drug discovery pipelines. This issue is especially pressing for neurodegenerative diseases, where the development of disease-modifying drugs has been ...
alpha-Synuclein Humans Parkinson Disease Protein Aggregates Machine Learning Structure-Activity Relationship Small Molecule Libraries Drug Discovery
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Label-free identification of protein aggregates using deep learning.

Nature communications Nov 28, 2023
Protein misfolding and aggregation play central roles in the pathogenesis of various neurodegenerative diseases (NDDs), including Huntington's disease, which is caused by a genetic mutation in exon 1 of the Huntingtin protein (Httex1). The fluorescen...
Huntington Disease Huntingtin Protein Protein Processing, Post-Translational Humans Proteins Deep Learning Protein Aggregates
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