Systems Toxicology Unit, Institute for Health and Consumer Protection, Joint Research Centre, European Commission, Ispra, Varese, Italy.
Wiley Interdiscip Rev Nanomed Nanobiotechnol. 2011 May-Jun;3(3):298-306. doi: 10.1002/wnan.137. Epub 2011 Mar 7.
A thorough understanding of the relationships between the physicochemical properties and the behavior of nanomaterials in biological systems is mandatory for designing safe and efficacious nanomedicines. Quantitative structure-activity relationship (QSAR) methods help to establish such relationships, although their application to model the behavior of nanomaterials requires new ideas and applications to account for the novel properties of this class of compounds. This review presents and discusses a number of recent inspiring applications of QSAR modeling and descriptors for nanomaterials with a focus on approaches that attempt to describe the interactions that take place at the nano/bio-interface. The paradigm shift from classic to nano-QSAR currently relies on both theoretically and experimentally derived descriptors, and the solutions adopted for modeling are diverse, mirroring the structural and behavioral heterogeneity of nanomaterials. Research should focus on both aspects of a QSAR study: the generation of nanospecific theoretical descriptors and experimental test data.
深入了解纳米材料在生物系统中的物理化学性质和行为之间的关系对于设计安全有效的纳米药物是必要的。定量构效关系（QSAR）方法有助于建立这种关系，尽管将其应用于模拟纳米材料的行为需要新的想法和应用，以考虑到这类化合物的新特性。本文介绍并讨论了 QSAR 建模和纳米材料描述符的一些最新的有启发性的应用，重点介绍了试图描述发生在纳米/生物界面的相互作用的方法。从经典 QSAR 到纳米 QSAR 的范式转变目前依赖于理论和实验衍生的描述符，并且为建模采用的解决方案是多种多样的，反映了纳米材料的结构和行为的异质性。研究应集中在 QSAR 研究的两个方面：纳米特异性理论描述符的生成和实验测试数据。
