| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4408126 | Chemosphere | 2015 | 5 Pages |
•Paradigm “endpoint is a mathematical function of conditions” is suggested.•Principles of building up local databases on nanomaterials is discussed.•Predictive model for fullerene under different conditions is described.•Predictive model for MWCNT under different conditions is described.•An example of integration of local databases is demonstrated.
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.
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