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QSAR modeling of nanomaterials
Author(s) -
Burello Enrico,
Worth Andrew P.
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: nanomedicine and nanobiotechnology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.175
H-Index - 72
eISSN - 1939-0041
pISSN - 1939-5116
DOI - 10.1002/wnan.137
Subject(s) - quantitative structure–activity relationship , nanomedicine , nanotechnology , computer science , biochemical engineering , engineering , materials science , machine learning , nanoparticle
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. WIREs Nanomed Nanobiotechnol 2011 3 298–306 DOI: 10.1002/wnan.137 This article is categorized under: Nanotechnology Approaches to Biology > Nanoscale Systems in Biology Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials