New horizons in mouse immunoinformatics: reliable in silico prediction of mouse class I histocompatibility major complex peptide binding affinity

Org Biomol Chem. 2004 Nov 21;2(22):3274-83. doi: 10.1039/B409656H. Epub 2004 Sep 16.

Abstract

Quantitative structure-activity relationship (QSAR) analysis is a main cornerstone of modern informatic disciplines. Predictive computational models, based on QSAR technology, of peptide-major histocompatibility complex (MHC) binding affinity have now become a vital component of modern day computational immunovaccinology. Historically, such approaches have been built around semi-qualitative, classification methods, but these are now giving way to quantitative regression methods. The additive method, an established immunoinformatics technique for the quantitative prediction of peptide-protein affinity, was used here to identify the sequence dependence of peptide binding specificity for three mouse class I MHC alleles: H2-D(b), H2-K(b) and H2-K(k). As we show, in terms of reliability the resulting models represent a significant advance on existing methods. They can be used for the accurate prediction of T-cell epitopes and are freely available online ( http://www.jenner.ac.uk/MHCPred).

MeSH terms

  • Algorithms
  • Amino Acids / chemistry
  • Amino Acids / metabolism
  • Animals
  • Binding Sites
  • Computational Biology / methods*
  • Databases, Protein
  • Epitopes, T-Lymphocyte / immunology
  • Epitopes, T-Lymphocyte / metabolism
  • H-2 Antigens / immunology
  • H-2 Antigens / metabolism
  • Histocompatibility Antigens Class I / chemistry
  • Histocompatibility Antigens Class I / immunology
  • Histocompatibility Antigens Class I / metabolism*
  • Hydrophobic and Hydrophilic Interactions
  • Mice
  • Models, Molecular
  • Peptides / metabolism*
  • Quantitative Structure-Activity Relationship*

Substances

  • Amino Acids
  • Epitopes, T-Lymphocyte
  • H-2 Antigens
  • H-2K(K) antigen
  • Histocompatibility Antigens Class I
  • Peptides