title: Quasi-SMILES and nano-QFAR: united model for mutagenicity of fullerene and MWCNT under different conditions.
abstract: 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.
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy. Electronic address: alla.toropova@marionegri.it.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
mesh_terms: D037741:Fullerenes / Q000737:chemistry / Q000633:toxicity*; D008962:Models, Theoretical; D009010:Monte Carlo Method; D009153:Mutagens / Q000737:chemistry / Q000633:toxicity*; D037742:Nanotubes, Carbon / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D037741:Fullerenes; D009153:Mutagens; D037742:Nanotubes, Carbon
keywords: CORAL software; Nano-QFAR; Nano-QSAR; Nanomaterials; Quasi-SMILES