AIMC Topic: Protein Aggregates

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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 ...
Small Molecule Libraries Machine Learning Drug Discovery Parkinson Disease Structure-Activity Relationship alpha-Synuclein Humans Protein Aggregates
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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...
Humans Deep Learning Protein Processing, Post-Translational Proteins Huntington Disease Protein Aggregates Huntingtin Protein
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Metastable alpha-rich and beta-rich conformations of small Aβ42 peptide oligomers.

Proteins Apr 10, 2023
Probing the structures of amyloid-β (Aβ) peptides in the early steps of aggregation is extremely difficult experimentally and computationally. Yet, this knowledge is extremely important as small oligomers are the most toxic species. Experiments and s...
Amyloid beta-Peptides Peptide Fragments Molecular Dynamics Simulation Humans Protein Multimerization Machine Learning Protein Conformation, alpha-Helical Protein Conformation, beta-Strand Protein Aggregates Thermodynamics Protein Structure, Secondary
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Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.

Molecular diversity Apr 6, 2023
Alzheimer's disease (AD) is a severe, growing, multifactorial disorder affecting millions of people worldwide characterized by cognitive decline and neurodegeneration. The accumulation of tau protein into paired helical filaments is one of the major ...
Molecular Dynamics Simulation Drug Evaluation, Preclinical Alzheimer Disease Drug Discovery Protein Binding Ligands tau Proteins Protein Aggregates Humans Artificial Intelligence Computer Simulation Molecular Docking Simulation
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Testing Precision Limits of Neural Network-Based Quality Control Metrics in High-Throughput Digital Microscopy.

Pharmaceutical research Jan 26, 2022
OBJECTIVE: Digital microscopy is used to monitor particulates such as protein aggregates within biopharmaceutical products. The images that result encode a wealth of information that is underutilized in pharmaceutical process monitoring. For example,...
Drug Compounding Protein Aggregates Proteins Microscopy High-Throughput Screening Assays Reproducibility of Results Image Processing, Computer-Assisted Neural Networks, Computer
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New Frontiers for Machine Learning in Protein Science.

Journal of molecular biology Sep 6, 2021
Protein function is fundamentally reliant on inter-molecular interactions that underpin the ability of proteins to form complexes driving biological processes in living cells. Increasingly, such interactions are recognised as being formed between pro...
Protein Interaction Maps Humans Proteins Machine Learning Protein Aggregates Animals Phase Transition Protein Folding
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An apta-aggregation based machine learning assay for rapid quantification of lysozyme through texture parameters.

PloS one Mar 8, 2021
A novel assay technique that involves quantification of lysozyme (Lys) through machine learning is put forward here. This article reports the tendency of the well- documented Ellington group anti-Lys aptamer, to produce aggregates when exposed to Lys...
Machine Learning Animals Aptamers, Nucleotide Chickens Avian Proteins Protein Aggregates Muramidase
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Machine learning and statistical analyses for extracting and characterizing "fingerprints" of antibody aggregation at container interfaces from flow microscopy images.

Biotechnology and bioengineering Jul 28, 2020
Therapeutic proteins are exposed to numerous stresses during their manufacture, shipping, storage and administration to patients, causing them to aggregate and form particles through a variety of different mechanisms. These varied mechanisms generate...
Immunoglobulins, Intravenous Protein Aggregates Antibodies Machine Learning Microscopy Protein Stability Algorithms Image Processing, Computer-Assisted
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The Classifying Autoencoder: Gaining Insight into Amyloid Assembly of Peptides and Proteins.

The journal of physical chemistry. B Jun 13, 2019
Despite the importance of amyloid formation in disease pathology, the understanding of the primary structure?activity relationship for amyloid-forming peptides remains elusive. Here we use a new neural-network based method of analysis: the classifyin...
Databases, Factual Peptides Dimerization Amino Acids Amyloid Machine Learning Hydrophobic and Hydrophilic Interactions Amyloidogenic Proteins Protein Aggregates
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Rapid Quantification of Protein Particles in High-Concentration Antibody Formulations.

Journal of pharmaceutical sciences Oct 27, 2018
Current technologies for monitoring the subvisible particles that may be generated during fill-finish operations for protein formulations are cumbersome. Measurement times are generally too long for real-time analysis, and the high protein concentrat...
Protein Aggregates Antibodies, Monoclonal Anilino Naphthalenesulfonates Drug Compounding Sensitivity and Specificity Chemistry, Pharmaceutical Fluorescent Dyes Calibration Particle Size Immunoglobulins, Intravenous Microscopy, Fluorescence Freezing
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