Abstract
Background: The prediction of physicochemical properties is important task of the natural sciences. Quantitative structure - property relationships (QSPR) are a tool to solve the task. Objective: QSPR for dispersibility of graphene in various organic solvents has been built up by means of the CORAL software (http://www.insilico.eu/coral). Method: The Monte Carlo technique is the basis of the models for dispersibility of graphene in various organic solvents. Simplified molecular input-line entry systems (SMILES) are used to represent the molecular structure for the QSPR analysis. In other words, the graphene dispersibility is modeled as a mathematical function of the molecular structure. Results: The statistical characteristics of the models are quite good. They have the mechanistic interpretation: the structural features of molecules of solvents which are promoters of increase or decrease of graphene dispersibility have been discovered. Conclusion: The suggested approach can be used to predict dispersibility of graphene in various organic solvents.
| Original language | English |
|---|---|
| Pages (from-to) | 514-520 |
| Number of pages | 7 |
| Journal | Letters in Drug Design and Discovery |
| Volume | 13 |
| Issue number | 6 |
| Publication status | Published - Jul 1 2016 |
Keywords
- CORAL software
- Graphene dispesibility
- Monte carlo method
- QSPR
ASJC Scopus subject areas
- Pharmaceutical Science
- Drug Discovery
- Molecular Medicine