AIMC Topic: Protein Aggregates

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Prediction of aggregation in monoclonal antibodies from molecular surface curvature.

Scientific reports Aug 2, 2025
Protein aggregation is one of the key challenges in the biopharmaceutical industry as its control is crucial in achieving long-term stability and efficacy of biopharmaceuticals. Attempts have been made to develop regression models for predicting the ...
Protein Stability Hydrophobic and Hydrophilic Interactions Protein Aggregates Machine Learning Antibodies, Monoclonal Molecular Dynamics Simulation
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Self-driving microscopy detects the onset of protein aggregation and enables intelligent Brillouin imaging.

Nature communications Jul 24, 2025
The process of protein aggregation, central to neurodegenerative diseases like Huntington's, is challenging to study due to its unpredictable nature and relatively rapid kinetics. Understanding its biomechanics is crucial for unraveling its role in d...
Protein Aggregation, Pathological Protein Folding Huntington Disease Kinetics Microscopy Protein Aggregates Humans Neural Networks, Computer Deep Learning Microscopy, Fluorescence Neurodegenerative Diseases
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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 Thermodynamics Kinetics Peptide Fragments Alzheimer Disease Mutation Protein Aggregates
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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...
Amyloid beta-Peptides Molecular Dynamics Simulation Drug Evaluation, Preclinical Machine Learning Molecular Docking Simulation Ligands Protein Aggregates Small Molecule Libraries 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...
Neural Networks, Computer Deep Learning Computational Biology Proteins Protein Aggregates Humans
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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...
Humans Machine Learning Amyloid Spectrum Analysis, Raman Protein Aggregates alpha-Synuclein
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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...
Sulfonic Acids Caenorhabditis elegans Alzheimer Disease Protein Aggregates Machine Learning Animals Cell Line, Tumor Antioxidants Reactive Oxygen Species Humans Amyloid beta-Peptides
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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...
Image Processing, Computer-Assisted Cluster Analysis Particle Size Immunoglobulin G Albumins Humans Deep Learning 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...
Drug Packaging Freezing Chemistry, Pharmaceutical Neural Networks, Computer Protein Aggregates Machine Learning Particle Size Drug Stability Antibodies, Monoclonal Drug Storage Protein Stability Drug Compounding
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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...
Molecular Dynamics Simulation Molecular Docking Simulation tau Proteins Humans Protein Binding Protein Aggregates Amyloid Machine Learning Antioxidants Catechin
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