scholarly journals QSAR Investigation on Quinolizidinyl Derivatives in Alzheimer’s Disease

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Ghasem Ghasemi ◽  
Sattar Arshadi ◽  
Alireza Nemati Rashtehroodi ◽  
Mahyar Nirouei ◽  
Shahab Shariati ◽  
...  

Sets of quinolizidinyl derivatives of bi- and tri-cyclic (hetero) aromatic systems were studied as selective inhibitors. On the pattern, quantitative structure-activity relationship (QSAR) study has been done on quinolizidinyl derivatives as potent inhibitors of acetylcholinesterase in alzheimer’s disease (AD). Multiple linear regression (MLR), partial least squares (PLSs), principal component regression (PCR), and least absolute shrinkage and selection operator (LASSO) were used to create QSAR models. Geometry optimization of compounds was carried out by B3LYP method employing 6–31 G basis set. HyperChem, Gaussian 98 W, and Dragon software programs were used for geometry optimization of the molecules and calculation of the quantum chemical descriptors. Finally, Unscrambler program was used for the analysis of data. In the present study, the root mean square error of the calibration and R2 using MLR method were obtained as 0.1434 and 0.95, respectively. Also, the R and R2 values were obtained as 0.79, 0.62 from stepwise MLR model. The R2 and mean square values using LASSO method were obtained as 0.766 and 3.226, respectively. The root mean square error of the calibration and R2 using PLS method were obtained as 0.3726 and 0.62, respectively. According to the obtained results, it was found that MLR model is the most favorable method in comparison with other statistical methods and is suitable for use in QSAR models.

2021 ◽  
Vol 13 (9) ◽  
pp. 1630
Author(s):  
Yaohui Zhu ◽  
Guijun Yang ◽  
Hao Yang ◽  
Fa Zhao ◽  
Shaoyu Han ◽  
...  

With the increase in the frequency of extreme weather events in recent years, apple growing areas in the Loess Plateau frequently encounter frost during flowering. Accurately assessing the frost loss in orchards during the flowering period is of great significance for optimizing disaster prevention measures, market apple price regulation, agricultural insurance, and government subsidy programs. The previous research on orchard frost disasters is mainly focused on early risk warning. Therefore, to effectively quantify orchard frost loss, this paper proposes a frost loss assessment model constructed using meteorological and remote sensing information and applies this model to the regional-scale assessment of orchard fruit loss after frost. As an example, this article examines a frost event that occurred during the apple flowering period in Luochuan County, Northwestern China, on 17 April 2020. A multivariable linear regression (MLR) model was constructed based on the orchard planting years, the number of flowering days, and the chill accumulation before frost, as well as the minimum temperature and daily temperature difference on the day of frost. Then, the model simulation accuracy was verified using the leave-one-out cross-validation (LOOCV) method, and the coefficient of determination (R2), the root mean square error (RMSE), and the normalized root mean square error (NRMSE) were 0.69, 18.76%, and 18.76%, respectively. Additionally, the extended Fourier amplitude sensitivity test (EFAST) method was used for the sensitivity analysis of the model parameters. The results show that the simulated apple orchard fruit number reduction ratio is highly sensitive to the minimum temperature on the day of frost, and the chill accumulation and planting years before the frost, with sensitivity values of ≥0.74, ≥0.25, and ≥0.15, respectively. This research can not only assist governments in optimizing traditional orchard frost prevention measures and market price regulation but can also provide a reference for agricultural insurance companies to formulate plans for compensation after frost.


Forests ◽  
2021 ◽  
Vol 12 (8) ◽  
pp. 1020
Author(s):  
Yanqi Dong ◽  
Guangpeng Fan ◽  
Zhiwu Zhou ◽  
Jincheng Liu ◽  
Yongguo Wang ◽  
...  

The quantitative structure model (QSM) contains the branch geometry and attributes of the tree. AdQSM is a new, accurate, and detailed tree QSM. In this paper, an automatic modeling method based on AdQSM is developed, and a low-cost technical scheme of tree structure modeling is provided, so that AdQSM can be freely used by more people. First, we used two digital cameras to collect two-dimensional (2D) photos of trees and generated three-dimensional (3D) point clouds of plot and segmented individual tree from the plot point clouds. Then a new QSM-AdQSM was used to construct tree model from point clouds of 44 trees. Finally, to verify the effectiveness of our method, the diameter at breast height (DBH), tree height, and trunk volume were derived from the reconstructed tree model. These parameters extracted from AdQSM were compared with the reference values from forest inventory. For the DBH, the relative bias (rBias), root mean square error (RMSE), and coefficient of variation of root mean square error (rRMSE) were 4.26%, 1.93 cm, and 6.60%. For the tree height, the rBias, RMSE, and rRMSE were—10.86%, 1.67 m, and 12.34%. The determination coefficient (R2) of DBH and tree height estimated by AdQSM and the reference value were 0.94 and 0.86. We used the trunk volume calculated by the allometric equation as a reference value to test the accuracy of AdQSM. The trunk volume was estimated based on AdQSM, and its bias was 0.07066 m3, rBias was 18.73%, RMSE was 0.12369 m3, rRMSE was 32.78%. To better evaluate the accuracy of QSM’s reconstruction of the trunk volume, we compared AdQSM and TreeQSM in the same dataset. The bias of the trunk volume estimated based on TreeQSM was −0.05071 m3, and the rBias was −13.44%, RMSE was 0.13267 m3, rRMSE was 35.16%. At 95% confidence interval level, the concordance correlation coefficient (CCC = 0.77) of the agreement between the estimated tree trunk volume of AdQSM and the reference value was greater than that of TreeQSM (CCC = 0.60). The significance of this research is as follows: (1) The automatic modeling method based on AdQSM is developed, which expands the application scope of AdQSM; (2) provide low-cost photogrammetric point cloud as the input data of AdQSM; (3) explore the potential of AdQSM to reconstruct forest terrestrial photogrammetric point clouds.


2013 ◽  
Vol 860-863 ◽  
pp. 2783-2786
Author(s):  
Yu Bing Dong ◽  
Hai Yan Wang ◽  
Ming Jing Li

Edge detection and thresholding segmentation algorithms are presented and tested with variety of grayscale images in different fields. In order to analyze and evaluate the quality of image segmentation, Root Mean Square Error is used. The smaller error value is, the better image segmentation effect is. The experimental results show that a segmentation method is not suitable for all images segmentation.


2013 ◽  
Vol 807-809 ◽  
pp. 1967-1971
Author(s):  
Yan Bai ◽  
Xiao Yan Duan ◽  
Hai Yan Gong ◽  
Cai Xia Xie ◽  
Zhi Hong Chen ◽  
...  

In this paper, the content of forsythoside A and ethanol-extract were rapidly determinated by near-infrared reflectance spectroscopy (NIRS). 85 samples of Forsythiae Fructus harvested in Luoyang from July to September in 2012 were divided into a calibration set (75 samples) and a validation set (10 samples). In combination with the partical least square (PLS), the quantitative calibration models of forsythoside A and ethanol-extract were established. The correlation coefficient of cross-validation (R2) was 0.98247 and 0.97214 for forsythoside A and ethanol-extract, the root-mean-square error of calibration (RMSEC) was 0.184 and 0.570, the root-mean-square error of cross-validation (RMSECV) was 0.81736 and 0.36656. The validation set were used to evaluate the performance of the models, the root-mean-square error of prediction (RMSEP) was 0.221 and 0.518. The results indicated that it was feasible to determine the content of forsythoside A and ethanol-extract in Forsythiae Fructus by near-infrared spectroscopy.


Food Research ◽  
2021 ◽  
Vol 5 (2) ◽  
pp. 248-253
Author(s):  
A.B. Riyanta ◽  
S. Riyanto ◽  
E. Lukitaningsih ◽  
A. Rohman

Soybean oil (SBO), sunflower oil (SFO) and grapeseed oil (GPO) contain high levels of unsaturated fats that are good for health and have proximity to candlenut oil. Candlenut oil (CNO) has a lower price and easier to get oil from that seeds than other seed oils, so it is used as adulteration for gains. Therefore, authentication is required to ensure the purity of oils by proper analysis. This research was aimed to highlight the FTIR spectroscopy application with multivariate calibration is a potential analysis for scanning the quaternary mixture of CNO, SBO, SFO and GPO. CNO quantification was performed using multivariate calibrations of principle component (PCR) regression and partial least (PLS) square to predict the model from the optimization FTIR spectra regions. The highest R2 and the lowest values of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) were used as the basis for selection of multivariate calibrations created using several wavenumbers region of FTIR spectra. Wavenumbers regions of 4000-650 cm-1 from the second derivative FTIR-ATR spectra using PLS was used for quantitative analysis of CNO in quaternary mixture with SBO, SFO and GPO with R2 calibration = 0.9942 and 0.0239% for RMSEC value and 0.0495%. So, it can be concluded the use of FTIR spectra combination with PLS is accurate to detect quaternary mixtures of CNO, SBO, SFO and GPO with the highest R2 values and the lowest RMSEC and RMSEP values.


2018 ◽  
Vol 11 (03) ◽  
pp. 1850011 ◽  
Author(s):  
Man Zhao ◽  
Ran Meng ◽  
Yifang Lu ◽  
Lingyun Hu ◽  
Na Sun ◽  
...  

A simple and novel method has been proposed to determine the enantiomeric composition of racemate praziquantel (PZQ) by using the analysis of ultraviolet (UV) spectroscopy combined with partial least squares (PLS). This method does not rely on the use of expensive carbohydrates such as cyclodextrins, but on the use of inexpensive sucrose, which is equally effective as carbohydrate. PZQ has two enantiomers. Through measuring the slight difference in the UV spectral absorption of PZQ due to different interactions between its two enantiomers and sucrose, the enantiomeric composition was determined by a quantitative model based on PLS analysis. The model showed that the correlation coefficients of calibration set and validation set were 0.9971 and 0.9972, respectively. The root mean square error of calibration (RMSEC) and the root mean square error of prediction (RMSEP) were 0.0167 and 0.0129, respectively. Then, the independent data of PZQ tablets were also used to test how well the quantitative model of PLS predicted the enantiomeric composition. The ratio of S-PZQ in tablet was 0.492, determined by high-performance liquid chromatography as the reference value. Six solutions of the tablet samples were prepared, and the ratios of S-PZQ in tablet samples in the validation set were predicted by the PLS model. Their relative errors with the reference value were not more than 4%. Therefore, the established model could be accurate and employed to predict the enantiomeric compositions of PZQ tablets.


2018 ◽  
Vol 10 (2) ◽  
pp. 150
Author(s):  
Hongxing Yao ◽  
Abdul Rashid Abdul Rahaman

This paper uses a SETAR model to determine threshold(s) in the RMB/US$ exchange rate from 1981 to 2016 using monthly data. Also, it compares the forecast performance of the univariate nonlinear model to a univariate linear model. We further analyze the forecast performance of the SETAR model to a multivariate linear model, e.g., a Reduced-form VAR. In addition, the research assesses the claim by Boero and Marrocu (2002) that the root mean square error masks the superiority of the nonlinear models.We found five significant thresholds in the RMB/US$ exchange rate, and this result reflects five major episodes of policy reforms or structural changes in the renminbi exchange rates from the period 1981 to 2016. We also found that the univariate nonlinear model out performs both the univariate and multivariate linear models in predicting the exchange rate movements. This finding is consistent with the results in Kyei and Gyamfi (2016), Boero and Marrocu (2002), Krager and Kugler (1993), Peel and Speight (1994) and Chappell et al. (1996). Furthermore, we did not find any evidence of the root mean square error masking the superiority of the nonlinear model.


2017 ◽  
Vol 48 (1) ◽  
Author(s):  
Josana Andreia Langner ◽  
Nereu Augusto Streck ◽  
Angelica Durigon ◽  
Stefanía Dalmolin da Silva ◽  
Isabel Lago ◽  
...  

ABSTRACT: The objective of this study was to compare the simulations of leaf appearance of landrace and improved maize cultivars using the CSM-CERES-Maize (linear) and the Wang and Engel models (nonlinear). The coefficients of the models were calibrated using a data set of total leaf number collected in the 11/04/2013 sowing date for the landrace varieties ‘Cinquentinha’ and ‘Bico de Ouro’ and the simple hybrid ‘AS 1573PRO’. For the ‘BRS Planalto’ variety, model coefficients were estimated with data from 12/13/2014 sowing date. Evaluation of the models was with independent data sets collected during the growing seasons of 2013/2014 (Experiment 1) and 2014/2015 (Experiment 2) in Santa Maria, RS, Brazil. Total number of leaves for both landrace and improved maize varieties was better estimated with the Wang and Engel model, with a root mean square error of 1.0 leaf, while estimations with the CSM-CERES-Maize model had a root mean square error of 1.5 leaf.


Sign in / Sign up

Export Citation Format

Share Document