Journal
CHEMOSPHERE
Volume 139, Issue -, Pages 18-22Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2015.05.042
Keywords
Nanomaterials; Quasi-SMILES; Nano-QSAR; Nano-QFAR; CORAL software
Categories
Funding
- EU project PROSIL under the LIFE program [LIFE12 ENV/IT/000154]
- EC Project NANOPUZZLES [309837]
- EC project PreNanoTox [309666]
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Simplified molecular input-line entry system (SMILES) are a tool to represent molecular features of various compounds. Quasi-SMILES is a tool to represent various eclectic features of interaction between complex substances and bio targets (cells, organs, organisms). The construction and the application of quasi-SMILES in order to build up a model for prediction of mutagenicity of fullerene and multi-walled carbon-nanotubes (MWCNTs) are described in this work: instead of paradigm endpoint is a mathematical function of molecular structure, the paradigm endpoint is a mathematical function of eclectic data (features) is used. (C) 2015 Elsevier Ltd. All rights reserved.
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