The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

- Aromaticity is used as a descriptor in QSAR model to describe corrosion inhibition.
- Improved calculation of I and A is correlated well with inhibition efficiencies.
- Binding energies were calculated using a realistic corrosion environment.
- Nonlinear QSAR model was built by support vector machine with radial basis function.
- Six designed benzimidazole molecules are predicted with high inhibition efficiencies.