QSAR method and its application to toxicity prediction of metal nanomaterials
10.3867/j.issn.1000-3002.2014.06.019
- VernacularTitle:量化构效关系研究方法及其在金属纳米材料毒性研究中的应用进展
- Author:
Jiali YLNG
;
Ting ZHANG
;
Meng TANG
- Publication Type:Journal Article
- Keywords:
toxicology;
nanostructures;
quantitative structure-activity relationship;
metal nanoparticles
- From:
Chinese Journal of Pharmacology and Toxicology
2014;(6):947-951
- CountryChina
- Language:Chinese
-
Abstract:
Quantitative structure activity relationship ( QSAR ) study attempts to correlate chemical structure with activity using statistical approaches and is now being applied to high throughput toxicity screening and prediction of nanomaterials. This paper is interded to discuss the present QSAR study methods of nanomaterials based on traditional QSAR study, such as the use of measurement instrument and quantum chemistry methods of structure descriptor selection, evaluation criteria for the quality of published experimental data on nanomaterials, modeling methods such as K-nearest neighbor ( KNN) and support vector machine(SVM), validation methods such as leave-one-out(LOO) and leave-N-out ( LNO) . We also review the problems and challenges existing in this area and predict future development.
