Nanomaterials – the Next Great Challenge for Qsar Modelers
Nanomaterials – the Next Great Challenge for Qsar Modelers
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DOI：
10.1007/978-1-4020-9783-6_14
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发表时间：
2009-06-25
期刊：
影响因子：
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通讯作者：
Leszczynski J
中科院分区：
文献类型：
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作者：
Puzyn T;Gajewicz A;Leszczynska D;Leszczynski J
在这最后一章中，我们讨论了定量构效关系在纳米科学中应用的新前景。纳米材料在日常生活的许多方面的作用正在迅速增加。这促进了与设计具有所需性能的新材料和对制造的纳米颗粒进行全面的风险评估有关的广泛研究需求。纳米科学的发展也为定量构效关系建模人员开辟了新的领域。我们从详细讨论纳米材料的显著物理化学性质和它们的特定毒性开始这一贡献。这两个因素都应该被认为是进一步研究纳米QSAR的潜在终点。然后，我们重点介绍了适用于纳米材料的分子描述符领域的现状和研究需求。最后，我们结合了目前可用的纳米QSAR模型，这些模型与纳米颗粒的物理化学终点及其活性有关。尽管我们观察到了许多问题(即缺乏实验数据、描述符不充分和不充分)，但我们相信QSAR方法学的应用将在不久的将来对纳米科学提供重要支持。开发可靠的纳米QSAR可以被认为是QSAR社区面临的下一个具有挑战性的任务。
In this final chapter a new perspective for the application of QSAR in the nanosciences is discussed. The role of nanomaterials is rapidly increasing in many aspects of everyday life. This is promoting a wide range of research needs related to both the design of new materials with required properties and performing a comprehensive risk assessment of the manufactured nanoparticles. The development of nanoscience also opens new areas for QSAR modelers. We have begun this contribution with a detailed discussion on the remarkable physical–chemical properties of nanomaterials and their specific toxicities. Both these factors should be considered as potential endpoints for further nano-QSAR studies. Then, we have highlighted the status and research needs in the area of molecular descriptors applicable to nanomaterials. Finally, we have put together currently available nano-QSAR models related to the physico-chemical endpoints of nanoparticles and their activity. Although we have observed many problems (i.e., a lack of experimental data, insufficient and inadequate descriptors), we do believe that application of QSAR methodology will significantly support nanoscience in the near future. Development of reliable nano-QSARs can be considered as the next challenging task for the QSAR community.