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Computational Chemistry, Informatics, and the Discovery of Vaccines

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

Document Type: Review Article

Affiliations: Edward Jenner Institute for Vaccine Research, Compton, Berkshire, UK RG20 7NN, UK.

Publication date: October 1, 2005

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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