The CORAL software (http:/www.insilico.eu/CORAL) has been examined as a tool of modeling of the angiotensin-converting enzyme-inhibitor activity of 54 tripeptides. Three versions of the models were examined: (i) models based on the graph of atomic orbitals (GAO); (ii) models based on the simplified molecular input-line entry systems (SMILES); and (iii) hybrid models based on both GAO and SMILES. The hybrid models have provided the best prediction. The robustness of the approach has been checked with four random splits into training set and test set.
- ACE-inhibitory activity
- CORAL software
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry