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Molecular Conformation

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Machine Learning Approach for Determining the Formation of β-Lactam Antibiotic Complexes with Cyclodextrins Using Multispectral Analysis.

Molecules (Basel, Switzerland) Feb 19, 2019
The problem of determining the formation of complexes of β-lactam antibiotics with cyclodextrins (CDs) and the interactions involved in this process were addressed by machine learning on multispectral images. Complexes of β-lactam antibiotics, includ...
Machine Learning Spectrum Analysis Molecular Conformation beta-Lactams Structure-Activity Relationship Models, Molecular Cyclodextrins
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Etching reaction-based photoelectrochemical immunoassay of aflatoxin B in foodstuff using cobalt oxyhydroxide nanosheets-coating cadmium sulfide nanoparticles as the signal tags.

Analytica chimica acta Dec 7, 2018
A new split-type photoelectrochemical (PEC) immunosensing platform was designed for sensitive detection of aflatoxin B (AFB) in foodstuffs, coupling with enzymatic hydrolysate-triggered etching reaction of cobalt oxyhydroxide (CoOOH) on cadmium sulfi...
Aflatoxin B1 Models, Molecular Arachis Oxides Nanoparticles Cadmium Compounds Sulfides Photochemical Processes Immunoassay Food Contamination Feasibility Studies Molecular Conformation Food Analysis Cobalt Electrochemistry
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Dense neural networks for predicting chromatin conformation.

BMC bioinformatics Oct 11, 2018
BACKGROUND: DNA inside eukaryotic cells wraps around histones to form the 11nm chromatin fiber that can further fold into higher-order DNA loops, which may depend on the binding of architectural factors. Predicting how the DNA will fold given a distr...
Molecular Conformation Chromatin Neural Networks, Computer
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Quantitative structure-activity relationship analysis using deep learning based on a novel molecular image input technique.

Bioorganic & medicinal chemistry letters Aug 27, 2018
Quantitative structure-activity relationship (QSAR) analysis uses structural, quantum chemical, and physicochemical features calculated from molecular geometry as explanatory variables predicting physiological activity. Recently, deep learning based ...
Molecular Conformation Quantitative Structure-Activity Relationship Deep Learning ROC Curve Molecular Structure Models, Chemical
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3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction.

Journal of physics. Condensed matter : an Institute of Physics journal Jul 2, 2018
In this work, we present a new method for predicting complex physical-chemical properties of organic molecules. The approach utilizes 3D convolutional neural network (ActivNet4) that uses solvent spatial distributions around solutes as input. These s...
Molecular Conformation Thermodynamics Neural Networks, Computer Models, Molecular Linear Models
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Visualizing convolutional neural network protein-ligand scoring.

Journal of molecular graphics & modelling Jun 18, 2018
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning techniques c...
ROC Curve Protein Binding Proteins Neural Networks, Computer Algorithms Deep Learning Models, Molecular Ligands Molecular Conformation
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Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water.

Journal of chemical information and modeling May 16, 2018
Prediction of compound properties from structure via quantitative structure-activity relationship and machine-learning approaches is an important computational chemistry task in small-molecule drug research. Though many such properties are dependent ...
Gases Informatics Thermodynamics Solvents Molecular Conformation Quantitative Structure-Activity Relationship Machine Learning Drug Discovery Water Models, Molecular Pharmaceutical Preparations
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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...
Hydrogen Bonding Databases, Chemical Molecular Conformation Macrocyclic Compounds Software Models, Molecular Knowledge Bases Algorithms Ligands Proteins Databases, Protein
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Physicochemical characterization and in vitro hypoglycemic activities of polysaccharides from Sargassum pallidum by microwave-assisted aqueous two-phase extraction.

International journal of biological macromolecules Dec 19, 2017
Microwave-assisted aqueous two-phase extraction (MAATPE) was applied for simultaneous extraction and separation of polysaccharides from Sargassum pallidum (SPPs). The optimal extraction parameters, physicochemical properties, and hypoglycemic activit...
Amylases Humans Sargassum Cell Line, Tumor Hypoglycemic Agents alpha-Glucosidases Molecular Conformation Glycoside Hydrolase Inhibitors Microscopy, Atomic Force Liquid-Liquid Extraction Chemical Phenomena Molecular Weight Microwaves Monosaccharides Spectroscopy, Fourier Transform Infrared Models, Molecular Polysaccharides
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De novo prediction of human chromosome structures: Epigenetic marking patterns encode genome architecture.

Proceedings of the National Academy of Sciences of the United States of America Oct 31, 2017
Inside the cell nucleus, genomes fold into organized structures that are characteristic of cell type. Here, we show that this chromatin architecture can be predicted de novo using epigenetic data derived from chromatin immunoprecipitation-sequencing ...
Humans Neural Networks, Computer Animals Epigenesis, Genetic Chromatin Molecular Conformation Chromosomes, Human In Situ Hybridization, Fluorescence Thermodynamics Cell Nucleus Phase Transition Genome, Human
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