AIMC Topic: Imines

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Machine learning-based activity prediction of phenoxy-imine catalysts and its structure-activity relationship study.

Molecular diversity Mar 7, 2025
This study systematically investigates the structure-activity relationships of 30 Ti-phenoxy-imine (FI-Ti) catalysts using machine learning (ML) approaches. Among the tested algorithms, XGBoost demonstrated superior predictive performance, achieving ...
Machine Learning Structure-Activity Relationship Catalysis Titanium Imines
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Artificial intelligence-based identification of octenidine as a Bcl-xL inhibitor.

Biochemical and biophysical research communications Dec 20, 2021
Apoptosis plays an essential role in maintaining cellular homeostasis and preventing cancer progression. Bcl-xL, an anti-apoptotic protein, is an important modulator of the mitochondrial apoptosis pathway and is a promising target for anticancer ther...
Humans Artificial Intelligence Neoplasms Molecular Docking Simulation Antineoplastic Agents Protein Binding Cell Proliferation Apoptosis Cell Line Pyridines Imines bcl-X Protein bcl-2 Homologous Antagonist-Killer Protein
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Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of -Sulfonylimines toward Fast Multicomponent Reactions.

Organic letters Oct 19, 2020
We introduce chemical reactivity flowcharts to help chemists interpret reaction outcomes using statistically robust machine learning models trained on a small number of reactions. We developed fast sulfonylimine multicomponent reactions for understan...
Machine Learning Models, Chemical Kinetics Carboxylic Acids Imines
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Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets.

ACS combinatorial science Oct 1, 2020
Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatoria...
Machine Learning Databases, Factual Catalysis Models, Chemical Sulfhydryl Compounds Quantitative Structure-Activity Relationship Imines Stereoisomerism Combinatorial Chemistry Techniques
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A novel N,N'-bis(acetylacetone)ethylenediimine functionalized silica-core shell magnetic nanosorbent for manetic dispersive solid phase extraction of copper in cereal and water samples.

Food chemistry Dec 27, 2017
Determination of heavy metals at trace levels has a great deal of importance due to their undesirable effects on human life. In this study, N,N'-bis (acetyl acetone) ethylenediimine (FeO@SiO-EDN) was synthesized and applied for dispersive solid phase...
Water Spectroscopy, Fourier Transform Infrared Food Contamination Water Pollutants, Chemical Silicon Dioxide Limit of Detection Copper Edible Grain Solid Phase Extraction Microscopy, Electron, Scanning Magnetics Imines Nanoshells Pentanones
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