Nanomaterials – the Next Great Challenge for Qsar Modelers
Identifieur interne : 001912 ( Main/Exploration ); précédent : 001911; suivant : 001913Nanomaterials – the Next Great Challenge for Qsar Modelers
Auteurs : Tomasz Puzyn [Pologne] ; Agnieszka Gajewicz [Pologne] ; Danuta Leszczynska [États-Unis] ; Jerzy Leszczynski [États-Unis]Source :
- Challenges and Advances in Computational Chemistry and Physics
Abstract
Abstract: 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.
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DOI: 10.1007/978-1-4020-9783-6_14
Affiliations:
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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.</div></front></TEI><affiliations><list><country><li>Pologne</li><li>États-Unis</li></country><region><li>État du Mississippi</li></region></list><tree><country name="Pologne"><noRegion><name sortKey="Puzyn, Tomasz" sort="Puzyn, Tomasz" uniqKey="Puzyn T" first="Tomasz" last="Puzyn">Tomasz Puzyn</name></noRegion><name sortKey="Gajewicz, Agnieszka" sort="Gajewicz, Agnieszka" uniqKey="Gajewicz A" first="Agnieszka" last="Gajewicz">Agnieszka Gajewicz</name></country><country name="États-Unis"><region name="État du Mississippi"><name sortKey="Leszczynska, Danuta" sort="Leszczynska, Danuta" uniqKey="Leszczynska D" first="Danuta" last="Leszczynska">Danuta Leszczynska</name></region><name sortKey="Leszczynski, Jerzy" sort="Leszczynski, Jerzy" uniqKey="Leszczynski J" first="Jerzy" last="Leszczynski">Jerzy Leszczynski</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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