Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Computational Chemistry, Informatics, and the Discovery of Vaccines

Author(s): P. Guan, M. Davies, D. J. Taylor, S. Wan, H. M. McSparron, S. L. Hemsley, C. Toseland, M. J. Blythe, P. D. Taylor, V. Walshe, Channa K. Hattotuwagama, Irini A. Doytchinova, Peter V. Coveney, Persephone Borrow, Darren > Flower.


Perhaps the most exciting sub-discipline within Bioinformatics is the application of informatic methods to immunology. Immunoinformatics, which combines informatics with computational chemistry, is facilitating important change within immunology. As it frees itself from the empirical straight jacket that has characterised its development, immunoinformatics is helping immunology to engage fully with the dynamic post-genomic revolution sweeping through bioscience. Focussing on quantitative aspects, we will review recent developments within immunoinformatics, paying particular attention to the following: the development of functional immunological databases; prediction of the antigen presentation pathway; predicting the specificity of peptide Major Histocompatibility Complex (MHC) interactions, using statistical techniques and atomistic molecular dynamics; and the grouping of MHC molecules into supertypes.

Keywords: immunoinformatics, bioinformatics, computational chemistry, computational vaccinology, vaccine design, mhc binding, antigen presentation

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Article Details

Year: 2005
Page: [377 - 395]
Pages: 19
DOI: 10.2174/157340905774330282
Price: $58