AIMC Topic: Peptides, Cyclic

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Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence.

Physical chemistry chemical physics : PCCP Aug 23, 2023
Cyclic peptides are privileged structures in medicinal chemistry; however, their solution-state structure characterization is difficult. Vibrational circular dichroism (VCD) spectroscopy is a powerful alternative to NMR, but requires challenging calc...
Artificial Intelligence Circular Dichroism Peptides, Cyclic
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Training Neural Network Models Using Molecular Dynamics Simulation Results to Efficiently Predict Cyclic Hexapeptide Structural Ensembles.

Journal of chemical theory and computation May 26, 2023
Cyclic peptides have emerged as a promising class of therapeutics. However, their design remains challenging, and many cyclic peptide drugs are simply natural products or their derivatives. Most cyclic peptides, including the current cyclic peptide ...
Protein Structure, Tertiary Models, Molecular Molecular Dynamics Simulation Peptides, Cyclic Neural Networks, Computer Machine Learning
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RA V-Net: deep learning network for automated liver segmentation.

Physics in medicine and biology Jun 16, 2022
Segmenting liver from CT images is the first step for doctors to diagnose a patient's disease. Processing medical images with deep learning models has become a current research trend. Although it can automate segmenting region of interest of medical ...
Humans Neural Networks, Computer Tomography, X-Ray Computed Image Processing, Computer-Assisted Liver Peptides, Cyclic Disease Progression Deep Learning
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A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products.

Journal of the American Chemical Society Feb 21, 2020
This report describes the first application of the novel NMR-based machine learning tool "Small Molecule Accurate Recognition Technology" (SMART 2.0) for mixture analysis and subsequent accelerated discovery and characterization of new natural produc...
Magnetic Resonance Spectroscopy Cheminformatics Machine Learning Cyanobacteria Biological Products Peptides, Cyclic Cell Line, Tumor Humans Neural Networks, Computer
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Broad-specificity ELISA with a heterogeneous strategy for sensitive detection of microcystins and nodularin.

Toxicon : official journal of the International Society on Toxinology Dec 6, 2019
A highly sensitive and broadly specific competitive indirect enzyme-linked immunosorbent assay (ciELISA) method was developed for the simultaneous detection of nine microcystins (MCs) and nodularin (NOD) using MC-LR-keyhole limpet hemocyanin (KLH) fo...
Microcystins Enzyme-Linked Immunosorbent Assay Limit of Detection Sensitivity and Specificity Peptides, Cyclic Rabbits Animals
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Computational prediction of plasma protein binding of cyclic peptides from small molecule experimental data using sparse modeling techniques.

BMC bioinformatics Dec 31, 2018
BACKGROUND: Cyclic peptide-based drug discovery is attracting increasing interest owing to its potential to avoid target protein depletion. In drug discovery, it is important to maintain the biostability of a drug within the proper range. Plasma prot...
Small Molecule Libraries Pharmaceutical Preparations Peptides, Cyclic Machine Learning Computer Simulation Models, Theoretical Blood Proteins Protein Binding Humans
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Automated Whole-Body Bone Lesion Detection for Multiple Myeloma on Ga-Pentixafor PET/CT Imaging Using Deep Learning Methods.

Contrast media & molecular imaging Jan 8, 2018
The identification of bone lesions is crucial in the diagnostic assessment of multiple myeloma (MM). Ga-Pentixafor PET/CT can capture the abnormal molecular expression of CXCR-4 in addition to anatomical changes. However, whole-body detection of doze...
Bone Neoplasms Receptors, CXCR4 Multiple Myeloma Peptides, Cyclic Positron Emission Tomography Computed Tomography Humans Phantoms, Imaging Neural Networks, Computer Coordination Complexes Whole Body Imaging Deep Learning Gallium Radioisotopes
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A new cyclic lipopeptide isolated from Bacillus amyloliquefaciens HAB-2 and safety evaluation.

Pesticide biochemistry and physiology Aug 31, 2017
Bacillus is the most widely studied biocontrol agent and has been extensively used in the development of biopesticides and fungicides. In this study, a new cyclic lipopeptide was isolated from Bacillus amyloliquefaciens HAB-2 by column chromatography...
Teratogens Toxicity Tests, Acute Zebrafish Bacillus amyloliquefaciens Microbial Sensitivity Tests Spectrum Analysis Embryo, Nonmammalian Chromatography, Liquid Peptides, Cyclic Biological Control Agents Molecular Structure Lipopeptides Animals Colletotrichum Fungicides, Industrial
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Cyclic Peptide Therapeutic Agents Discovery: Computational and Artificial Intelligence-Driven Strategies.

Journal of medicinal chemistry Jun 12, 2025
Cyclic peptides have emerged as promising modulators of protein-protein interactions due to their unique pharmacological properties and ability to target extensive flat binding interfaces. However, traditional strategies for developing cyclic peptide...
Deep Learning Humans Peptides, Cyclic Artificial Intelligence Drug Discovery
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NCPepFold: Accurate Prediction of Noncanonical Cyclic Peptide Structures via Cyclization Optimization with Multigranular Representation.

Journal of chemical theory and computation May 13, 2025
Artificial intelligence-based peptide structure prediction methods have revolutionized biomolecular science. However, restricting predictions to peptides composed solely of 20 natural amino acids significantly limits their practical application; as s...
Deep Learning Peptides, Cyclic Protein Conformation Cyclization Models, Molecular Amino Acids
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