The model is validated with the high values of R2 , R2 test and Q2 cv (R2= 0.731, R2 adj =0.641 and Q2 cv=0.51, R2 test =0.666, MSE=0.003).
📌 3 Maddede Bu Makale
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Amaç & Hipotez:The main objective of our study is the modeling of the cytotoxic activity of a series of 17 compounds derived from new thioglycosides of the arylamino-1, 3,4-thiadiazole and glycosyl-1, 3,4-thiadiazole-triazole conjugates against Escherichia coli using 2D-QSAR and some statistical tools (Principal Component Analysis (PCA), Multiple Linear Regression (MLR), This study consists of three main steps: Data set selection, molecular descriptor generation, construction and validation of predictive models for the studied activity.
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Temel Bulgular & Veri:To build and validate our QSAR model, the dataset was divided into two sets: 17 molecules constitute the training set and the remaining 4 molecules constitute the test set.
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Sonuç & Katkı:The model is validated with the high values of R2 , R2 test and Q2 cv (R2= 0.731, R2 adj =0.641 and Q2 cv=0.51, R2 test =0.666, MSE=0.003).
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:2D-QSAR · E. coli · RLM
Abstract
The main objective of our study is the modeling of the cytotoxic activity of a series of 17 compounds derived from new thioglycosides of the arylamino-1, 3,4-thiadiazole and glycosyl-1, 3,4-thiadiazole-triazole conjugates against Escherichia coli using 2D-QSAR and some statistical tools (Principal Component Analysis (PCA), Multiple Linear Regression (MLR), This study consists of three main steps: Data set selection, molecular descriptor generation, construction and validation of predictive models for the studied activity. To build and validate our QSAR model, the dataset was divided into two sets: 17 molecules constitute the training set and the remaining 4 molecules constitute the test set. The division of the data set was done by random selection. The training set and the test set were validated separately using internal and external tests, such as the y-randomization and Golbraikh and Trouphsa model validation criteria. The model is validated with the high values of R2 , R2 test and Q2 cv (R2= 0.731, R2 adj =0.641 and Q2 cv=0.51, R2 test =0.666, MSE=0.003).
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Bok-Hee Jung and SoonGohn Kim " A Festival Satisfaction Evaluation Method using Multiple
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S. Chtita, A. Aouidate, A. Belhassan, A. Ousaa, A. Idrissi Taourati, B. Elidrissi, M. Ghamali, M. Bouachrine and Tahar Lakhlifi, QSAR study of N -substituted oseltamivir derivatives as potent avian influenza virus H5N1 inhibitors using quantum chemical descriptors and statistical methods. New J. Chem. 44: 1747–1760 (2020). https://doi.org/10.1039/C9NJ04909F
A. Aouidate, A. Ghaleb, M. Ghamali, S. Chtita, A. Ousaa, M. Choukrad, A. Sbai, M. Bouachrine, and T. Lakhlifi, QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors. Chem. Cent. J. 12: 1–12 (2018). https://dx.doi.org/10.1186%2Fs13065-018-0401-x
Bok-Hee Jung and SoonGohn Kim " A Festival Satisfaction Evaluation Method using Multiple Regression Analysis "International Journal of Software Engineering and Its Applications Vol.8, No.4 (2014), pp.187-196 http://dx.doi.org/10.14257/ijseia.2014.8.4.20
Samir Chtita, Majdouline Larif, Mounir Ghamali, Mohammed Bouachrine, Tahar Lakhlifi, Quantitative structure–activity relationship studies of dibenzo[ a, d ]cycloalkenimine derivatives for non-competitive antagonists of N -methyl- d -aspartate based on density functional theory with electronic and topological descriptors. J. Taibah Univ. Sci. 9: 143–154 (2015). https://doi.org/10.1016/j.jtusci.2014.10.006