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Amines

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Amine-Functionalized Sugarcane Bagasse: A Renewable Catalyst for Efficient Continuous Flow Knoevenagel Condensation Reaction at Room Temperature.

Molecules (Basel, Switzerland) 29295557
A biomass-based catalyst with amine groups (-NH₂), viz., amine-functionalized sugarcane bagasse (SCB-NH₂), was prepared through the amination of sugarcane bagasse (SCB) in a two-step process. The physicochemical properties of the catalyst were charac...
Amines Biotechnology Catalysis Cellulose Saccharum Solvents Spectroscopy, Fourier Transform Infrared Temperature X-Ray Diffraction
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A Machine Learning Study on the Thermostability Prediction of (R)--Selective Amine Transaminase from Aspergillus terreus.

BioMed research international 34447850
Artificial intelligence technologies such as machine learning have been applied to protein engineering, with unique advantages in protein structure, function prediction, catalytic activity, and other issues in recent years. Screening better mutants i...
Amines Aspergillus Hot Temperature Machine Learning Models, Molecular Protein Engineering Protein Stability Protein Structural Elements Substrate Specificity Transaminases
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Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets.

Molecules (Basel, Switzerland) 34946509
The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development. In this study, free-form ...
Amines Biological Transport Blood-Brain Barrier Databases, Factual Humans Machine Learning Molecular Structure Neural Networks, Computer
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MKELM: Mixed Kernel Extreme Learning Machine using BMDA optimization for web services based heart disease prediction in smart healthcare.

Computer methods in biomechanics and biomedical engineering 35174762
In recent years, cardiovascular disease becomes a prominent source of death. The web services connect other medical equipments and the computers via internet for exchanging and combining the data in novel ways. The accurate prediction of heart diseas...
Algorithms Amines Delivery of Health Care Heart Diseases Humans Machine Learning
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Visible detection of chilled beef freshness using a paper-based colourimetric sensor array combining with deep learning algorithms.

Food chemistry 38232679
This study developed an innovative approach that combines a colourimetric sensor array (CSA) composed of twelve pH-response dyes with advanced algorithms, aiming to detect amine gases and assess the freshness of chilled beef. With the assistance of m...
Algorithms Amines Animals Cattle Colorimetry Deep Learning Gases
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Raman spectroscopy and one-dimensional convolutional neural network modeling as a real-time monitoring tool for in vitro transaminase-catalyzed synthesis of a pharmaceutically relevant amine precursor.

Biotechnology progress 38539226
Raman spectroscopy has been used to measure the concentration of a pharmaceutically relevant model amine intermediate for positive allosteric modulators of nicotinic acetylcholine receptor in a ω-transaminase-catalyzed conversion. A model based on a ...
Amines Biocatalysis Neural Networks, Computer Spectrum Analysis, Raman Transaminases
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Exploration of the prediction and generation patterns of heterocyclic aromatic amines in roast beef based on Genetic Algorithm combined with Support Vector Regression.

Food chemistry 39243618
Heterocyclic aromatic amines (HAAs) are harmful byproducts in food heating. Therefore, exploring the prediction and generation patterns of HAAs is of great significance. In this study, genetic algorithm (GA) and support vector regression (SVR) are us...
Algorithms Amines Animals Cattle Cooking Heterocyclic Compounds Hot Temperature Meat Meat Products Red Meat Support Vector Machine
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High-Throughput Screening and Prediction of Nucleophilicity of Amines Using Machine Learning and DFT Calculations.

Journal of chemical information and modeling 39116323
Nucleophilic index () as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an value exceeding 4.0 eV, rendering them potential...
Amines Density Functional Theory High-Throughput Screening Assays Machine Learning Models, Molecular Quantitative Structure-Activity Relationship
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Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines.

Journal of chemical information and modeling 39526971
This study synergizes machine learning (ML) with conceptual density functional theory (CDFT) to develop OECD-compliant predictive models for the mutagenic activity of aromatic amines (AAs) with a fully No-Code methodology using a comprehensive data s...
Amines Density Functional Theory Machine Learning Mutagens Quantitative Structure-Activity Relationship
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Sulfuric Acid-Driven Nucleation Enhanced by Amines from Ethanol Gasoline Vehicle Emission: Machine Learning Model and Mechanistic Study.

Environmental science & technology 39636119
The sulfuric acid (SA)-amine nucleation mechanism gained increasing attention due to its important role in atmospheric secondary particle formation. However, the intrinsic enhancing potential (IEP) of various amines remains largely unknown, restraini...
Amines Ethanol Gasoline Machine Learning Sulfuric Acids Vehicle Emissions
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