AIMC Topic: Molecular Structure

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Deep learning-based subdivision approach for large scale macromolecules structure recovery from electron cryo tomograms.

Bioinformatics (Oxford, England) Jul 15, 2017
MOTIVATION: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and their spati...
Cluster Analysis Molecular Structure Electron Microscope Tomography Machine Learning Image Processing, Computer-Assisted
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[Lignans from barks of Ailanthus altissima].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica Dec 1, 2016
Eleven lignans were isolated from the ethanol extract of the barks of Ailanthus altissima through various column chromatography methods including silica gel, Sephadex LH-20, ODS and HPLC. By physical, chemical and comprehensive spectroscopic methods,...
Phytochemicals Molecular Structure Lignans Plant Bark Ailanthus
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Tyrosinase inhibition, anti-acetylcholinesterase, and antimicrobial activities of the phytochemicals from Gynotroches axillaris Blume.

Pakistan journal of pharmaceutical sciences Nov 1, 2016
The leaves of Gynotroches axillaris were chemically and biologically studied. Sequential extraction of the leaves using petroleum ether, chloroform, and methanol afforded three extracts. Purification of pet. ether extract yielded, squalene and β-amyr...
Phytochemicals Candida Plant Extracts Phytotherapy Anti-Bacterial Agents Plant Leaves Rhizophoraceae Microbial Sensitivity Tests Solvents Plants, Medicinal Monophenol Monooxygenase Bacteria Antifungal Agents Aspergillus niger Cholinesterase Inhibitors Molecular Structure
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Fast metabolite identification with Input Output Kernel Regression.

Bioinformatics (Oxford, England) Jun 15, 2016
MOTIVATION: An important problematic of metabolomics is to identify metabolites using tandem mass spectrometry data. Machine learning methods have been proposed recently to solve this problem by predicting molecular fingerprint vectors and matching t...
Tandem Mass Spectrometry Databases, Chemical Metabolomics Molecular Structure Algorithms Machine Learning Computational Biology
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Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ ErbB-1) Inhibitors.

Combinatorial chemistry & high throughput screening Jan 1, 2016
EGFR (ErbB-1/HER1) kinase plays an important role in cancer therapy. Two classification models were established to predict whether a compound is an inhibitor or a decoy of human EGFR (ErbR-1) by using Kohonen's self-organizing map (SOM) and support v...
Humans Software Substrate Specificity Computing Methodologies ErbB Receptors Support Vector Machine Binding Sites Molecular Structure
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Terpenoids and Steroids from Euphorbia hypericifolia.

Natural product communications Dec 1, 2015
Two new triterpenoids and two new sterols, named euphyperins A-D (1-4), including an oleanane-type triterpenoid (1), a lupane-type nortriterpenoid (2), and two cholestane-type steroids (3 and 4), along with five known compounds (5-9) were isolated fr...
Molecular Structure Steroids Euphorbia Terpenes Models, Molecular
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[Comparison of chemical composition between fresh and processed Bufonis Venenum by UPLC-TQ-MS].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica Oct 1, 2015
Toad venom is the Bufo bufo gargarizans or B. melanostictus after the ears of the gland secretion, used in the treatment of various cancers in recent years. Research shows that the main anti-tumor components in bufadienolide. Bufadienolide have free ...
Animals Molecular Structure Chromatography, High Pressure Liquid Tandem Mass Spectrometry Bufonidae Amphibian Venoms
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On the Origins of Hepatitis C Virus NS5B Polymerase Inhibitory Activity Using Machine Learning Approaches.

Current topics in medicinal chemistry Jan 1, 2015
Inhibition of non-structural protein 5B (NS5B) represents an attractive strategy for the therapeutic treatment of hepatitis C virus (HCV). In this study, machine learning classifiers such as artificial neural network (ANN), support vector machine (SV...
Viral Nonstructural Proteins Machine Learning Drug Design High-Throughput Screening Assays Structure-Activity Relationship Enzyme Inhibitors Molecular Structure
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Compressed images for affinity prediction-2 (CIFAP-2): an improved machine learning methodology on protein-ligand interactions based on a study on caspase 3 inhibitors.

Journal of enzyme inhibition and medicinal chemistry Jan 1, 2015
The aim of this study is to propose an improved computational methodology, which is called Compressed Images for Affinity Prediction-2 (CIFAP-2) to predict binding affinities of structurally related protein-ligand complexes. CIFAP-2 method is establi...
Structure-Activity Relationship Molecular Structure Caspase 3 Regression Analysis Enzyme Inhibitors Sulfonamides Ligands Humans Machine Learning Dose-Response Relationship, Drug
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