AIMC Topic: Molecular Structure
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Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims.
Molecular informatics
Apr 27, 2017
Natural product chemistry began in Reims, France, in a pharmacognosy research laboratory whose main emphasis was the isolation and identification of bioactive molecules, following the guidelines of chemotaxonomy. The structure elucidation of new comp...
The effects of Ficus carica on the activity of enzymes related to metabolic syndrome.
Journal of food and drug analysis
Apr 22, 2017
The present study aimed to investigate the effects of the various parts of Ficus carica L. (figs) on antioxidant, antidiabetic, and antiobesogenic effects in vitro. Fruit, leaves, and stembark of the F. carica plant were sequentially extracted using ...
Simultaneous determination of four amides in Saururus chinensis by matrix solid phase dispersion and high-performance liquid chromatography method.
Journal of food and drug analysis
Apr 19, 2017
A rapid and simple analytical method was established for the determination of four amides (N-p-trans-coumaroyltyramine, aristolactam AⅡ, sauristolactam and aristolactam BⅡ) in Saururus chinensis by matrix solid phase dispersion (MSPD) and high-perfor...
The inhibition of advanced glycation end-products by five fractions and three main flavonoids from Camellia nitidissima Chi flowers.
Journal of food and drug analysis
Apr 18, 2017
Camellia nitidissima Chi (CNC), belonging to Camellia genus (Theaceae family), is a medicinal and edible plant in China. Among the whole plant, the CNC flowers are especially precious, but the biological activities and the compositions of the CNC flo...
Processing Binary and Fuzzy Logic by Chaotic Time Series Generated by a Hydrodynamic Photochemical Oscillator.
Chemphyschem : a European journal of chemical physics and physical chemistry
Mar 29, 2017
This work demonstrates the computational power of a hydrodynamic photochemical oscillator based on a photochromic naphthopyran generating aperiodic time series. The chaotic character of the time series is tested by calculating its largest Lyapunov ex...
Protective effect of Nelumbo nucifera extracts on beta amyloid protein induced apoptosis in PC12 cells, in vitro model of Alzheimer's disease.
Journal of food and drug analysis
Mar 17, 2017
Alzheimer's disease (AD) is the most common cause of dementia in the elderly. β-Amyloid (Aβ) has been proposed to play a role in the pathogenesis of AD. Deposits of insoluble Aβ are found in the brains of patients with AD and are one of the pathologi...
Bayesian molecular design with a chemical language model.
Journal of computer-aided molecular design
Mar 9, 2017
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techni...
Crystal Structure Representation for Neural Networks using Topological Approach.
Molecular informatics
Mar 7, 2017
In the present work we describe a new approach, which uses topology of crystals for physicochemical properties prediction using artificial neural networks (ANN). The topologies of 268 crystal structures were determined using ToposPro software. Quotie...
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods.
Molecular informatics
Feb 28, 2017
HIV-1 integrase (IN) is a promising target for anti-AIDS therapy, and LEDGF/p75 is proved to enhance the HIV-1 integrase strand transfer activity in vitro. Blocking the interaction between IN and LEDGF/p75 is an effective way to inhibit HIV replicati...
Distinguishing between expert and statistical systems for application under ICH M7.
Regulatory toxicology and pharmacology : RTP
Jan 3, 2017
Mutagenicity Tests
Policy Making
Drug and Narcotic Control
Mutagens
Quantitative Structure-Activity Relationship
Drug Contamination
Reproducibility of Results
Animals
Risk Assessment
Models, Statistical
Data Interpretation, Statistical
Molecular Structure
Expert Systems
Humans
Patient Safety
Computer Simulation
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