AIMC Topic: Molecular Structure

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Near-infrared mito-specific fluorescent probe for ratiometric detection and imaging of alkaline phosphatase activity with high sensitivity.

Journal of materials chemistry. B Dec 19, 2018
Fluorescent probe-based analytical methods for biological species have gained increasing attention for their powerful detection and imaging capabilities. However, it is still occasionally problematic for accurate analyses due to the influence of the ...
Carbocyanines Humans Infrared Rays Cell Line Fluorescent Dyes Spectrometry, Fluorescence Optical Imaging Alkaline Phosphatase Oxygen Surface Properties Particle Size Molecular Structure
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Peroxidase-like activity of acetylcholine-based colorimetric detection of acetylcholinesterase activity and an organophosphorus inhibitor.

Journal of materials chemistry. B Dec 18, 2018
Colorimetric detection of acetylcholinesterase (AChE) and its inhibitor organophosphates (OPs) is attractive for its convenience, but the addition of exogenous catalyst to produce a chromogenic agent may result in complexity and interference. Herein,...
Organophosphorus Compounds Acetylcholinesterase Cholinesterase Inhibitors Acetylcholine Humans Colorimetry Molecular Structure
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Hispaglabridin B, a constituent of liquorice identified by a bioinformatics and machine learning approach, relieves protein-energy wasting by inhibiting forkhead box O1.

British journal of pharmacology Dec 4, 2018
BACKGROUND AND PURPOSE: Liquorice is the root of Glycyrrhiza glabra, which is a popular food in Europe and China that has previously shown benefits for skeletal fatigue and nutrient metabolism. However, the mechanism and active ingredients remain lar...
Dose-Response Relationship, Drug Male Muscle, Skeletal Mice Machine Learning Computational Biology Structure-Activity Relationship Models, Molecular Glycyrrhiza Muscular Atrophy Animals Plant Roots Plant Extracts Molecular Structure Transcription, Genetic Forkhead Box Protein O1 Mice, Inbred C57BL Benzopyrans
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Using Data Mining To Search for Perovskite Materials with Higher Specific Surface Area.

Journal of chemical information and modeling Dec 4, 2018
The specific surface area (SSA) of ABO-type perovskite is one of the important properties associated with photocatalytic ability. In this work, data mining methods were used to explore the relationship between the SSA (in the range of 1-60 m g) of pe...
Surface Properties Databases, Chemical Oxides Calcium Compounds Titanium Data Mining Machine Learning Algorithms Molecular Structure
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High-throughput brain activity mapping and machine learning as a foundation for systems neuropharmacology.

Nature communications Dec 3, 2018
Technologies for mapping the spatial and temporal patterns of neural activity have advanced our understanding of brain function in both health and disease. An important application of these technologies is the discovery of next-generation neurotherap...
Larva Disease Models, Animal Brain Mapping Molecular Structure Machine Learning Brain Animals Zebrafish Animals, Genetically Modified Convulsants Neuropharmacology Pentylenetetrazole Seizures Drug Evaluation, Preclinical
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Vibrational Properties of Metastable Polymorph Structures by Machine Learning.

Journal of chemical information and modeling Nov 6, 2018
Despite vibrational properties being critical for the ab initio prediction of finite-temperature stability as well as thermal conductivity and other transport properties of solids, their inclusion in ab initio materials repositories has been hindered...
Machine Learning Materials Testing Vibration Molecular Structure Models, Chemical
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Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Proguanil Tetrahydrofolate Dehydrogenase Folic Acid Antagonists Substrate Specificity Enzyme Inhibitors Algorithms Triazines Quantitative Structure-Activity Relationship Reproducibility of Results Stereoisomerism Molecular Docking Simulation Protein Binding Plasmodium falciparum Machine Learning Molecular Structure Antimalarials
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Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates.

Journal of computer-aided molecular design Oct 26, 2018
Feature selection is commonly used as a preprocessing step to machine learning for improving learning performance, lowering computational complexity and facilitating model interpretation. This paper proposes the application of boosting feature select...
Molecular Structure Ligands Quantitative Structure-Activity Relationship ATP Binding Cassette Transporter, Subfamily B Protein Binding Machine Learning Support Vector Machine Algorithms Decision Trees
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Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.

Analytical chemistry Oct 24, 2018
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assi...
Algorithms Models, Chemical Neural Networks, Computer Metabolomics Databases, Chemical Spectrometry, Mass, Electrospray Ionization Computer Simulation Chromatography, Liquid Molecular Structure
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Combining Desorption Electrospray Ionization Mass Spectrometry Imaging and Machine Learning for Molecular Recognition of Myocardial Infarction.

Analytical chemistry Sep 25, 2018
Lipid profile changes in heart muscle have been previously linked to cardiac ischemia and myocardial infarction, but the spatial distribution of lipids and metabolites in ischemic heart remains to be fully investigated. We performed desorption electr...
Machine Learning Fatty Acids, Unsaturated Molecular Structure Myocardial Infarction Spectrometry, Mass, Electrospray Ionization Female Molecular Imaging Animals Mice
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