LOCUSTRA: accurate prediction of local protein structure using a two-layer support vector machine approach

J Chem Inf Model. 2008 Sep;48(9):1903-8. doi: 10.1021/ci800178a. Epub 2008 Sep 3.

Abstract

Constraint generation for 3d structure prediction and structure-based database searches benefit from fine-grained prediction of local structure. In this work, we present LOCUSTRA, a novel scheme for the multiclass prediction of local structure that uses two layers of support vector machines (SVM). Using a 16-letter structural alphabet from de Brevern et al. (Proteins: Struct., Funct., Bioinf. 2000, 41, 271-287), we assess its prediction ability for an independent test set of 222 proteins and compare our method to three-class secondary structure prediction and direct prediction of dihedral angles. The prediction accuracy is Q16=61.0% for the 16 classes of the structural alphabet and Q3=79.2% for a simple mapping to the three secondary classes helix, sheet, and coil. We achieve a mean phi(psi) error of 24.74 degrees (38.35 degrees) and a median RMSDA (root-mean-square deviation of the (dihedral) angles) per protein chain of 52.1 degrees. These results compare favorably with related approaches. The LOCUSTRA web server is freely available to researchers at http://www.fz-juelich.de/nic/cbb/service/service.php.

Publication types

  • Comparative Study

MeSH terms

  • Algorithms
  • Computer Simulation*
  • Databases, Factual
  • Models, Biological*
  • Models, Molecular
  • Peptidyl Transferases / chemistry
  • Predictive Value of Tests
  • Protein Structure, Tertiary
  • Proteins / chemistry*
  • Quantitative Structure-Activity Relationship*
  • Streptomyces / enzymology

Substances

  • Proteins
  • Peptidyl Transferases