AIMC Topic: Macrocyclic Compounds

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Machine Learning-Assisted Chemical Tongues Based on Dual-channel Inclusion Complexes for Rapid Identification of Nonsteroidal Anti-inflammatory Drugs in Food.

ACS sensors Feb 24, 2025
The improper application of nonsteroidal anti-inflammatory drugs (NSAIDs) presents significant health hazards via vector food contamination. A critical limitation of these traditional existing approaches is their inability to concurrently discern and...
Machine Learning Spectrometry, Fluorescence Milk Macrocyclic Compounds Heterocyclic Compounds, 2-Ring Animals Bridged-Ring Compounds Food Contamination Imidazolidines Food Analysis Imidazoles Anti-Inflammatory Agents, Non-Steroidal
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CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning.

Scientific data Aug 9, 2024
Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However, accurate, fast, and scalable methods for modeling macrocycle geometrie...
Peptides Peptides, Cyclic Protein Conformation Macrocyclic Compounds Machine Learning
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PepExplainer: An explainable deep learning model for selection-based macrocyclic peptide bioactivity prediction and optimization.

European journal of medicinal chemistry Jun 25, 2024
Macrocyclic peptides possess unique features, making them highly promising as a drug modality. However, evaluating their bioactivity through wet lab experiments is generally resource-intensive and time-consuming. Despite advancements in artificial in...
Structure-Activity Relationship Molecular Structure Peptides, Cyclic Macrocyclic Compounds Peptides Humans Deep Learning Dose-Response Relationship, Drug
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Macrocyclization of linear molecules by deep learning to facilitate macrocyclic drug candidates discovery.

Nature communications Jul 28, 2023
Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological ac...
Molecular Docking Simulation Drug Discovery Macrocyclic Compounds Deep Learning Janus Kinase Inhibitors
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Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Journal of computer-aided molecular design Jan 8, 2020
Drug Design Data Resource (D3R) Grand Challenge 4 (GC4) offered a unique opportunity for designing and testing novel methodology for accurate docking and affinity prediction of ligands in an open and blinded manner. We participated in the beta-secret...
Macrocyclic Compounds Protein Binding Humans Binding Sites Ligands Neural Networks, Computer Enzyme Inhibitors Molecular Docking Simulation Amyloid Precursor Protein Secretases Drug Design Aspartic Acid Endopeptidases
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Ritonavir-boosted paritaprevir, ombitasvir plus ribavirin could improve eGFR in patients with renal impairment and HCV: an Egyptian cohort.

Expert review of gastroenterology & hepatology Nov 13, 2018
BACKGROUND: The present study aimed at evaluation of changes in estimated glomerular filtration rate (eGFR) among chronic Hepatitis C virus (HCV) patients with chronic kidney disease (CKD) Stages 3-5 who were treated with 12 weeks of ritonavir-booste...
Valine Time Factors Anilides Adult Antiviral Agents Carbamates Humans Male Genotype Lactams, Macrocyclic Prospective Studies Middle Aged Kidney Macrocyclic Compounds Female Renal Dialysis Renal Insufficiency, Chronic Sulfonamides Aged Viral Load Treatment Outcome Hepacivirus Ribavirin Young Adult Proline Glomerular Filtration Rate Sustained Virologic Response Drug Therapy, Combination Cyclopropanes Hepatitis C, Chronic Recovery of Function Egypt
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Knowledge-Based Conformer Generation Using the Cambridge Structural Database.

Journal of chemical information and modeling Feb 22, 2018
Fast generation of plausible molecular conformations is central to molecular modeling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geomet...
Models, Molecular Knowledge Bases Ligands Databases, Chemical Molecular Conformation Macrocyclic Compounds Software Algorithms Proteins Databases, Protein Hydrogen Bonding
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Ombitasvir, paritaprevir, and ritonavir plus ribavirin for chronic hepatitis C virus genotype 4 infection in Egyptian patients with or without compensated cirrhosis (AGATE-II): a multicentre, phase 3, partly randomised open-label trial.

The lancet. Gastroenterology & hepatology Jun 16, 2016
BACKGROUND: In Egypt, chronic hepatitis C virus (HCV) infection occurs in around 10% of the population (about 8 million individuals), and is a leading cause of liver cirrhosis, hepatocellular carcinoma, and mortality. Although HCV genotype 4 constitu...
Macrocyclic Compounds Ribavirin Sustained Virologic Response Humans Female Aged Aged, 80 and over Young Adult Adult Male Hepacivirus Treatment Outcome Administration, Oral Anilides Follow-Up Studies Proline Hepatitis C, Chronic Middle Aged Carbamates Cyclopropanes Ritonavir Valine Adolescent Lactams, Macrocyclic Egypt Drug Therapy, Combination Drug Administration Schedule Antiviral Agents Sulfonamides Genotype Liver Cirrhosis
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Ombitasvir, paritaprevir, and ritonavir plus ribavirin in adults with hepatitis C virus genotype 4 infection and cirrhosis (AGATE-I): a multicentre, phase 3, randomised open-label trial.

The lancet. Gastroenterology & hepatology Jun 16, 2016
BACKGROUND: Hepatitis C virus (HCV) genotype 4 infection is most commonly reported in sub-Saharan Africa and the Middle East; however, prevalence is increasing worldwide through immigration. HCV genotype 4 accounts for 20% of all infections, but clin...
Anilides Carbamates Lactams, Macrocyclic Macrocyclic Compounds Ribavirin Ritonavir Drug Therapy, Combination Hepatitis C, Chronic Valine Drug Administration Schedule Sustained Virologic Response Middle Aged Adolescent Antiviral Agents Genotype Treatment Outcome Follow-Up Studies Cyclopropanes Sulfonamides Hepacivirus Proline Aged Aged, 80 and over Young Adult Adult Male Humans Female
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[A real-world study of paritaprevir/ritonavir-ombitasvir combined with dasabuvir in the treatment of genotype 1b chronic hepatitis C].

Zhonghua gan zang bing za zhi = Zhonghua ganzangbing zazhi = Chinese journal of hepatology Dec 20, 2018
To recognize the efficacy and safety of paritaprevir/ritonavir-ombitasvir combined with dasabuvir (OBV/PTV/RTV+DSV) in the treatment of genotype 1b chronic hepatitis C. Patients with genotype 1b chronic hepatitis C who were admitted to the People's...
Ribavirin 2-Naphthylamine Uracil Valine Anilides Carbamates Lactams, Macrocyclic Macrocyclic Compounds Hepacivirus China Proline Antiviral Agents Ritonavir Genotype Drug Therapy, Combination Hepatitis C, Chronic Treatment Outcome Cyclopropanes Humans Sulfonamides Male Middle Aged
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