Dataset for classification of signaling proteins based on molecular star graph descriptors using machine-learning models
The positive group of 608 signaling protein sequences was downloaded as FASTA format from Protein Databank (Berman et al., 2000) by using the “Molecular Function Browser” in the “Advanced Search Interface” (“Signaling (GO ID23052)”, protein identity cut-off = 30%). The negative group of 2077 non-signaling proteins was downloaded as the PISCES CulledPDB (http://dunbrack.fccc.edu/PISCES.php) (Wang & R. L. Dunbrack, 2003) (November 19th, 2012) using identity (degree of correspondence between two sequences) less than 20%, resolution of 1.6 Å and R-factor 0.25.
The full dataset is containing 2685 FASTA sequences of protein chains from the PDB databank: 608 are signaling proteins and 2077 are non-signaling peptides. This kind of unbalanced data is not the most suitable to be used as an input for learning algorithms because the results would present a high sensitivity and low specificity; learning algorithms would tend to classify most of samples as part of the most common group. To avoid this situation, a pre-processing stage is needed in order to get a more balanced dataset, in this case by means of the synthetic minority oversampling technique (SMOTE). In short, SMOTE provides a more balanced dataset using an expansion of the lower class by creating new samples, interpolating other minority-class samples. After this pre-processing, the final dataset is composed of 1824 positive samples (signaling protein chains) and 2432 negative cases (non-signaling protein chains).
Paper is available at: http://dx.doi.org/10.1016/j.jtbi.2015.07.038
Please cite:
Carlos Fernandez-Lozano, Rubén F. Cuiñas, José A. Seoane, Enrique Fernández-Blanco, Julian Dorado, Cristian R. Munteanu, Classification of signaling proteins based on molecular star graph descriptors using Machine Learning models, Journal of Theoretical Biology, Volume 384, 7 November 2015, Pages 50-58, ISSN 0022-5193, http://dx.doi.org/10.1016/j.jtbi.2015.07.038.(http://www.sciencedirect.com/science/article/pii/S0022519315003999)
