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pubmed-article:17425295pubmed:abstractTextPresentation of (glyco)peptides by the class II major histocompatibility complex molecule Aq to T cells plays a central role in collagen-induced arthritis, an animal model for the autoimmune disease rheumatoid arthritis. A peptide library was designed using statistical molecular design in amino acid space in which five positions in the minimal mouse collagen type II binding epitope CII260-267 were varied. A substantially reduced peptide library of 24 peptides with diverse and representative molecular characteristics was selected, synthesized, and evaluated for the binding strength to Aq. A multivariate QSAR model was established by correlating calculated descriptors, compressed to its principle properties, with the binding data using partial least-square regression. The model was successfully validated by an external test set. Interpretation of the model provided a molecular property binding motif for peptides interacting with Aq. The information may be useful in future research directed toward new treatments of rheumatoid arthritis.lld:pubmed
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pubmed-article:17425295pubmed:articleTitleQuantitative structure-activity relationship of peptides binding to the class II major histocompatibility complex molecule Aq associated with autoimmune arthritis.lld:pubmed
pubmed-article:17425295pubmed:affiliationDepartment of Chemistry, Umeå University, SE-901 87 Umeå, Sweden.lld:pubmed
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