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Real‐SPINE: An integrated system of neural networks for real‐value prediction of protein structural properties
Author(s) -
Dor Ofer,
Zhou Yaoqi
Publication year - 2007
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.21408
Subject(s) - dihedral angle , accessible surface area , overfitting , computer science , artificial neural network , matthews correlation coefficient , surface (topology) , correlation coefficient , sequence (biology) , spine (molecular biology) , pearson product moment correlation coefficient , data mining , artificial intelligence , biological system , bioinformatics , mathematics , chemistry , machine learning , geometry , statistics , biology , support vector machine , molecule , biochemistry , hydrogen bond , organic chemistry
Proteins can move freely in three-dimensional space. As a result, their structural properties, such as solvent accessible surface area, backbone dihedral angles, and atomic distances, are continuous variables. However, these properties are often arbitrarily divided into a few classes to facilitate prediction by statistical learning techniques. In this work, we establish an integrated system of neural networks (called Real-SPINE) for real-value prediction and apply the method to predict residue-solvent accessibility and backbone psi dihedral angles of proteins based on information derived from sequences only. Real-SPINE is trained with a large data set of 2640 protein chains, sequence profiles generated from multiple sequence alignment, representative amino-acid properties, a slow learning rate, overfitting protection, and predicted secondary structures. The method optimizes more than 200,000 weights and yields a 10-fold cross-validated Pearson's correlation coefficient (PCC) of 0.74 between predicted and actual solvent accessible surface areas and 0.62 between predicted and actual psi angles. In particular, 90% of 2640 proteins have a PCC value greater than 0.6 between predicted and actual solvent-accessible surface areas. The results of Real-SPINE can be compared with the best reported correlation coefficients of 0.64-0.67 for solvent-accessible surface areas and 0.47 for psi angles. The real-SPINE server, executable programs, and datasets are freely available on http://sparks.informatics.iupui.edu.