期刊
JOURNAL OF NANOPARTICLE RESEARCH
卷 18, 期 9, 页码 -出版社
SPRINGER
DOI: 10.1007/s11051-016-3564-1
关键词
Nano-QSAR; 3D QSAR; CoMFA; Nanomaterials; Toxicity; Environmental, health and safety effects
资金
- European Commission [295128, 309837]
- North Dakota State University Center for Computationally Assisted Science and Technology
- U.S. Department of Energy [DE-SC0001717]
In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Comparative Molecular Similarity Indices Analysis, CoMSIA analysis employed for nanomaterials) have been briefly summarized. Both approaches were compared according to the selected criteria, including: efficiency, type of experimental data, class of nanomaterials, time required for calculations and computational cost, difficulties in the interpretation. Taking into account the advantages and limitations of each method, we provide the recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据