CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

Abstract

Unlike the well-known simplified molecular input-line entry system (SMILES), the so-called quasi-SMILES contains information related to physicochemical and biochemical conditions by a special additional symbols (codes), each standing for different conditions (time exposure, concentration, type of cell, etc.). Thus, quasi-SMILES can be used to build up models for cytotoxicity of functionalized nanozeolites using a mathematical function of eclectic information. These calculations were done with the Monte Carlo CORAL software. The statistical quality of models based on quasi-SMILES was usually considerably better than the statistical quality of models based on traditional SMILES.