Antimicrobial peptides QSAR Result table
| Descriptor | Model | A | R2 | Q2 | P2 | RMSEE | RMSCV | RMSEP | Reference |
|---|---|---|---|---|---|---|---|---|---|
| ST-scale | PLS | 2 | 0.79 | 0.371 | - | 1.153 | - | - | Yang L, Shu M, Ma K, et al. ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues . Amino acids, 2010, 38(3): 805-816.[full text] |
| z-Scale | PLS | 1 | 0.673 | 0.542 | - | 1.415 | - | - | Hellberg, S., Eriksson, L., Jonsson, J., Lindgren, F., Sjostrom, M., Skagerberg, B., Wold, S., Andrews, P., 1991. Minimum analogue peptide sets (MAPS) for quantitative structure-activity relationships. Int. J. Pept. Protein Res. 37, 414-424.[full text] |
| ISA-ECI | PLS | 1 | 0.384 | 0.254 | - | 1.934 | - | - | Collantes, E.R., Dunn, W.J., 1995. Amino acid side chain descriptors for quantitative structure activity relationship studies of peptide analogues. J. Med. Chem. 38, 2705-2713.[full text] |
| ST-scale | OSC-PLS | 3 | 0.995 | 0.848 | - | 0.188 | - | - | Yang L, Shu M, Ma K, et al. ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues . Amino acids, 2010, 38(3): 805-816.[full text] |
| z-scale | OSC-PLS | 2 | 0.996 | 0.966 | - | 0.155 | - | - | Hellberg, S., Eriksson, L., Jonsson, J., Lindgren, F., Sjostrom, M., Skagerberg, B., Wold, S., Andrews, P., 1991. Minimum analogue peptide sets (MAPS) for quantitative structure-activity relationships. Int. J. Pept. Protein Res. 37, 414-424.[full text] |
| ISA-ECI | OSC-PLS | 1 | 0.659 | 0.642 | - | 1.446 | - | - | Collantes, E.R., Dunn, W.J., 1995. Amino acid side chain descriptors for quantitative structure activity relationship studies of peptide analogues. J. Med. Chem. 38, 2705-2713.[full text] |
Explanation
- Descriptor: amino acid descriptors used to characterize the peptide structures and quantitative structure-activity relationship models.
- Model: modelling methods.
- A: number of principal components.
- R2: correlation coefficient for the regression of predicted and observed activities of training set.
- Q2: cross-validation square of multiple correlation coefficient value.
- P2: prediction correlation coefficient.
- RMSEE: root mean square error of estimation for the training set.
- RMSCV: root mean square error of cross-validation.
- RMSEP: root mean square error of prediction for the testing set.