In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of ...In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression （MLR） and support vector machine （SVM） were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R2 = 0.71, with higher SVM values of R2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.展开更多
Efficiency and precision in prediction of Chlorophyll-a using this model is still a pandemic among researchers, due to the natural conditions in ocean water systems itself, which involved chemical, biological and phys...Efficiency and precision in prediction of Chlorophyll-a using this model is still a pandemic among researchers, due to the natural conditions in ocean water systems itself, which involved chemical, biological and physical processes and interaction among them may affect the model performance drastically. Thus, to overcome this problem as well as to improve the strength of MLR, we proposed a hybrid approach, i.e., an Artificial Neural Network to the MLR coins as Artificial Neural Network-Multiple Linear Regression (ANN-MLR). To investigate the performance of the proposed model, we compared Multiple Linear Regression (MLR), Artificial Neural Network (ANN) and proposed hybrid Artificial Neural Network and Multiple Linear Regression (ANN-MLR) in the prediction of chlorophyll-a (chl-a) concentration by statistical measurement which are MSE and MAE. Achieving our objectives of study, we used 4 parameters, i.e. temperature (°C), pH, salinity (ppt), DO (ppm) at the Offshore Kuala Terengganu, Terengganu, Malaysia. The results showed that our proposed model can improve the performance of the model as compared to ANN and MLR due to small errors generated, error reduced, and increased the correlation coefficient for all parameters in both MSE and MAE, respectively. Thus, this result indicated that our proposed model is efficient, precise and almost perfect correlation as compared to ANN and MLR.展开更多
基金Supported by the Ministry of Environmental Protection of China(No.2011467037)
文摘In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression （MLR） and support vector machine （SVM） were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R2 = 0.71, with higher SVM values of R2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.
文摘Efficiency and precision in prediction of Chlorophyll-a using this model is still a pandemic among researchers, due to the natural conditions in ocean water systems itself, which involved chemical, biological and physical processes and interaction among them may affect the model performance drastically. Thus, to overcome this problem as well as to improve the strength of MLR, we proposed a hybrid approach, i.e., an Artificial Neural Network to the MLR coins as Artificial Neural Network-Multiple Linear Regression (ANN-MLR). To investigate the performance of the proposed model, we compared Multiple Linear Regression (MLR), Artificial Neural Network (ANN) and proposed hybrid Artificial Neural Network and Multiple Linear Regression (ANN-MLR) in the prediction of chlorophyll-a (chl-a) concentration by statistical measurement which are MSE and MAE. Achieving our objectives of study, we used 4 parameters, i.e. temperature (°C), pH, salinity (ppt), DO (ppm) at the Offshore Kuala Terengganu, Terengganu, Malaysia. The results showed that our proposed model can improve the performance of the model as compared to ANN and MLR due to small errors generated, error reduced, and increased the correlation coefficient for all parameters in both MSE and MAE, respectively. Thus, this result indicated that our proposed model is efficient, precise and almost perfect correlation as compared to ANN and MLR.
