PQSAR

SH3 domain binding peptide QSAR Result table

Descriptor	Model	A	R²	Q²	P²	RMSEE	RMSCV	RMSEP	Reference
DPPS	GA-PLS	-	0.749	0.668	0.576	0.472	-	0.566	Tian F, Yang L, Lv F, et al. In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure–activity relationship approach . Amino Acids, 2009, 36(3): 535.[full text]
DPPS	PCA-ANN	-	0.94	0.864	0.605	0.223	-	0.546	Tian F, Yang L, Lv F, et al. In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure–activity relationship approach . Amino Acids, 2009, 36(3): 535.[full text]
DPPS	GA-SVM	-	0.841	0.779	0.671	0.375	-	0.498	Tian F, Yang L, Lv F, et al. In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure–activity relationship approach . Amino Acids, 2009, 36(3): 535.[full text]
DPPS	GA-GP	-	0.862	0.767	0.697	0.35	-	0.479	Tian F, Yang L, Lv F, et al. In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure–activity relationship approach . Amino Acids, 2009, 36(3): 535.[full text]
HESHB	MLR	-	0.682	0.65	-	0.528	-	0.569	Ding Y, Lin Y, Shu M, et al. Quantitative Structure–Activity Relationship Model for Prediction of Protein–Peptide Interaction Binding Affinities between Human Amphiphysin-1 SH3 Domains and Their Peptide Ligands . International Journal of Peptide Research [full text]
VHESH	GA-PLS	-	0.712	0.631	-	0.492	-	0.623	Cai J, Ou R, Xu Y S, et al. Modeling and predicting interactions between the human amphiphysin SH3 domains and their peptide ligands based on amino acid information . Journal of Peptide Science, 2010, 16(11): 627-632.[full text]
CoMFA-score	PLS	-	0.746	0.633	0.578	-	-	-	Matter H. A validation study of molecular descriptors for the rational design of peptide libraries[J]. The Journal of peptide research, 1998, 52(4): 305-314.[full text]
CoMSIA-score	PLS	-	0.767	0.636	0.624	-	-	-	Matter H. A validation study of molecular descriptors for the rational design of peptide libraries[J]. The Journal of peptide research, 1998, 52(4): 305-314.[full text]
MIEC	GA/PLS	-	0.691	0.648	0.643	-	-	-	Hou, T.; Zhang, W.; Case, D. A.; Wang, W. J Mol Biol 2008, 376, . Hou, T.; Zhang, W.; Case, D. A.; Wang, W. J Mol Biol 2008, 376, 1201–1214.[full text]
FASGAI	GA/PLS	-	0.603	0.562	0.533	-	-	-	Liang G, Li Z. Factor analysis scale of generalized amino acid information as the source of a new set of descriptors for elucidating the structure and activity relationships of cationic antimicrobial peptides[J]. QSAR & Combinatorial Science, 2007, 26(6):[full text]
PDAR	GA/PLS	-	0.676	0.634	0.627	-	-	-	He P, Wu W, Yang K, et al. Exploring the activity space of peptides binding to diverse SH3 domains using principal property descriptors derived from amino acid rotamers[J]. Peptide Science, 2011, 96(3): 288-301.[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.