Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

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.