Journal of chemical information and modeling
Dec 5, 2018
This paper examines the cobalt-doped ceria/reduced graphene oxide (Co-CeO/rGO) nanocomposite as a supercapacitor and modeling of its cyclic voltammetry behavior using Artificial Neural Network (ANN) and Random Forest Algorithm (RFA). Good agreement w...
The present study introduces a QSPR model to predict the flash point of pure organic compounds from diverse chemical families. We used the Maximum-Relevance Minimum-Redundancy (MRMR) as an efficient descriptor selection algorithm to select 20 the mos...
Here, we report the data visualization, analysis and modeling for a large set of 4830 S 2 reactions the rate constant of which (logk) was measured at different experimental conditions (solvent, temperature). The reactions were encoded by one single m...
Environmental science and pollution research international
Nov 7, 2018
River water temperature is a key control of many physical and bio-chemical processes in river systems, which theoretically depends on multiple factors. Here, four different machine learning models, including multilayer perceptron neural network model...
Journal of chemical information and modeling
Nov 6, 2018
Despite vibrational properties being critical for the ab initio prediction of finite-temperature stability as well as thermal conductivity and other transport properties of solids, their inclusion in ab initio materials repositories has been hindered...
Food research international (Ottawa, Ont.)
Nov 1, 2018
In this study, potato starch (PS) was processed by high hydrostatic pressure (HHP) at 200, 350 and 500 MPa for 30 min at 25 °C. Effects of HHP-treated PS on the processing performance of PS-gluten and PS-hydroxypropylmethylcellulose (HPMC) dough-like...
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assi...
The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca...
In view of the vast number of natural products with potential antiplasmodial bioactivity and cost of conducting antiplasmodial bioactivity assays, it may be judicious to learn from previous antiplasmodial bioassays and predict bioactivity of these na...
Journal of chemical information and modeling
Sep 26, 2018
Knowledge of the thermodynamic properties of molecules is essential for chemical process design and the development of new materials. Experimental measurements are often expensive and not environmentally friendly. In the past, studies using molecular...
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