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Molecular Structure

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A Network Integration Method for Deciphering the Types of Metabolic Pathway of Chemicals with Heterogeneous Information.

Combinatorial chemistry & high throughput screening Jan 1, 2018
AIM AND OBJECTIVE: A metabolic pathway is an important type of biological pathway, which is composed of a series of chemical reactions. It provides essential molecules and energies for living organisms. To date, several metabolic pathways have been u...
Organic Chemicals Metabolic Networks and Pathways Models, Molecular Molecular Structure Computational Biology Support Vector Machine Structure-Activity Relationship
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Predicting Inhibitors for Multidrug Resistance Associated Protein-2 Transporter by Machine Learning Approach.

Combinatorial chemistry & high throughput screening Jan 1, 2018
BACKGROUND: The efflux transporter multidrug resistance associated protein-2 belongs to ATP-binding cassette superfamily which plays an important role in multidrug resistance and drugdrug interactions. Efflux transporters are considered to be importa...
Multidrug Resistance-Associated Protein 2 Quantitative Structure-Activity Relationship Drug Discovery Machine Learning Databases, Pharmaceutical Support Vector Machine Algorithms Multidrug Resistance-Associated Proteins Molecular Structure
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Machine Learning-Based Modeling of Drug Toxicity.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2018
Toxicity is an important reason for the failure of drug research and development (R&D). The traditional experimental testings for chemical toxicity profile are costly and time-consuming. Therefore, it is attractive to develop the effective and accura...
Molecular Structure Internet Pharmaceutical Preparations Software Drug Design Humans Carcinogenesis Machine Learning Quantitative Structure-Activity Relationship Models, Biological Sequence Homology, Amino Acid Drug-Related Side Effects and Adverse Reactions Ether-A-Go-Go Potassium Channels Ligands
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Editor's Highlight: Identification of Any Structure-Specific Hepatotoxic Potential of Different Pyrrolizidine Alkaloids Using Random Forests and Artificial Neural Networks.

Toxicological sciences : an official journal of the Society of Toxicology Dec 1, 2017
Pyrrolizidine alkaloids (PAs) are characteristic metabolites of some plant families and form a powerful defense mechanism against herbivores. More than 600 different PAs are known. PAs are ester alkaloids composed of a necine base and a necic acid, w...
Heterocyclic Compounds, 2-Ring Pyrrolizidine Alkaloids Dicarboxylic Acids Chemical and Drug Induced Liver Injury Cyclic N-Oxides Databases, Factual Reproducibility of Results Risk Assessment Liver Molecular Structure Quantitative Structure-Activity Relationship Neural Networks, Computer Machine Learning Algorithms Humans
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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...
Electron Microscope Tomography Machine Learning Image Processing, Computer-Assisted Cluster Analysis Molecular Structure
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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,...
Molecular Structure Phytochemicals Ailanthus Plant Bark Lignans
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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...
Molecular Structure Plant Extracts Anti-Bacterial Agents Monophenol Monooxygenase Plant Leaves Cholinesterase Inhibitors Microbial Sensitivity Tests Phytotherapy Plants, Medicinal Phytochemicals Solvents Rhizophoraceae Bacteria Candida Aspergillus niger Antifungal Agents
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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 Computational Biology Databases, Chemical Metabolomics Molecular Structure Machine Learning Algorithms
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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...
Software Support Vector Machine Molecular Structure ErbB Receptors Humans Computing Methodologies Binding Sites Substrate Specificity
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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...
Terpenes Euphorbia Models, Molecular Molecular Structure Steroids
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