AIMC Journal:
Molecules (Basel, Switzerland)
Showing 221 to 230 of 243 articles
Causal Discovery Combining K2 with Brain Storm Optimization Algorithm.
Molecules (Basel, Switzerland)
Jul 16, 2018
Exploring and detecting the causal relations among variables have shown huge practical values in recent years, with numerous opportunities for scientific discovery, and have been commonly seen as the core of data science. Among all possible causal di...
Comparison between Multi-Linear- and Radial-Basis-Function-Neural-Network-Based QSPR Models for The Prediction of The Critical Temperature, Critical Pressure and Acentric Factor of Organic Compounds.
Molecules (Basel, Switzerland)
Jun 7, 2018
Critical properties and acentric factor are widely used in phase equilibrium calculations but are difficult to evaluate with high accuracy for many organic compounds. Quantitative Structure-Property Relationship (QSPR) models are a powerful tool to e...
Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HTR Ligands.
Molecules (Basel, Switzerland)
May 10, 2018
The identification of subtype-selective GPCR (G-protein coupled receptor) ligands is a challenging task. In this study, we developed a computational protocol to find compounds with 5-HTR versus 5-HTR selectivity. Our approach employs the hierarchical...
Predicting the Effect of Single and Multiple Mutations on Protein Structural Stability.
Molecules (Basel, Switzerland)
Jan 27, 2018
Predicting how a point mutation alters a protein's stability can guide pharmaceutical drug design initiatives which aim to counter the effects of serious diseases. Conducting mutagenesis studies in physical proteins can give insights about the effect...
Selecting Feature Subsets Based on SVM-RFE and the Overlapping Ratio with Applications in Bioinformatics.
Molecules (Basel, Switzerland)
Dec 26, 2017
Feature selection is an important topic in bioinformatics. Defining informative features from complex high dimensional biological data is critical in disease study, drug development, etc. Support vector machine-recursive feature elimination (SVM-RFE)...
Synthesis and Evaluation of Biological Activities of Aziridine Derivatives of Urea and Thiourea.
Molecules (Basel, Switzerland)
Dec 25, 2017
In the present paper, we report the synthesis and evaluation of in vitro antimicrobial activities of aziridine-thiourea derivatives. A series of aziridines in reaction with isocyanates and isothiocyanates to obtain urea and thiourea derivatives were ...
Amine-Functionalized Sugarcane Bagasse: A Renewable Catalyst for Efficient Continuous Flow Knoevenagel Condensation Reaction at Room Temperature.
Molecules (Basel, Switzerland)
Dec 24, 2017
A biomass-based catalyst with amine groups (-NH₂), viz., amine-functionalized sugarcane bagasse (SCB-NH₂), was prepared through the amination of sugarcane bagasse (SCB) in a two-step process. The physicochemical properties of the catalyst were charac...
Characterization of Polyphenolic Content in the Aquatic Plants Ruppia cirrhosa and Ruppia maritima -A Source of Nutritional Natural Products.
Molecules (Basel, Switzerland)
Dec 22, 2017
Herein, the polyphenolic content in extracts of (Petagna) Grande and L.was fully characterized for the first time. High amounts of the main compound chicoric acid () (≤30.2 ± 4.3 mg/g) were found in both species. In addition, eight flavonoids, nam...
The Major Chromophore Arising from Glucose Degradation and Oxidative Stress Occurrence during Lens Proteins Glycation Induced by Glucose.
Molecules (Basel, Switzerland)
Dec 22, 2017
Glucose autoxidation has been proposed as a key reaction associated with deleterious effects induced by hyperglycemia in the eye lens. Little is known about chromophores generated during glucose autoxidation. In this study, we analyzed the effect of ...
Antimicrobial Furoquinoline Alkaloids from Vepris lecomteana (Pierre) Cheek & T. Heller (Rutaceae).
Molecules (Basel, Switzerland)
Dec 21, 2017
Three new prenylated furoquinoline alkaloids named lecomtequinoline A (), B (), and C (), together with the known compounds anhydroevoxine (), evoxine (), dictamnine (), methylflindersine (), evoxanthine (), hesperidin, lupeol, -sitosterol, stigmaste...
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