QSAR Study on the Relative Activity of Thiazide diuretics in Doping

2018 International Conference on Civil, Architecture and Disaster Prevention

土木建筑工程

Zhu, Li-Lan^1

Guangdong Industry Polytechnic, Guangzhou

510300, China^1

关键词: Aromatic rings;    Correlation coefficient;    Leave-one-out cross validations;    Molecular structural;    Prediction capability;    Quantitative structure-activity relationships;    Relative activities;    Three parameters;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/218/1/012137/pdf
DOI  :  10.1088/1755-1315/218/1/012137

学科分类：土木及结构工程学

来源: IOP

【 摘 要 】

Electrotopological state indices (E k) of atom types is used to describe the structures of 10 thiazide diuretics in doping and related to the relative activity(Ra). The optimal three-parameter(E 16, E 23, E 9) quantitative structure-Activity relationships (QSAR) model is established by using leaps-And-bounds regression analysis for the relative activity(Ra) of thiazide diuretics along with the E k. The correlation coefficients (R 2) and the leave-one-out (LOO) cross validation R Cv 2 for the Ra was 0.975 and 0.936, respectively. The model has favorable correlation, as well as robustness and good prediction capability by F, R cv 2, Aic, Fit, V if tests. The results indicate that the molecular structural units: = O(in sulfuryl), = N-and = C