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QSPR-Perturbation Models for the Prediction of B-Epitopes from Immune Epitope Database: A Potentially Valuable Route for Predicting “In Silico” New Optimal Peptide Sequences and/or Boundary Conditions for Vaccine Development

dc.contributor.authorVázquez-Prieto S.
dc.contributor.authorPaniagua E.
dc.contributor.authorUbeira F.M.
dc.contributor.authorGonzález-Díaz H.
dc.date.accessioned2020-09-02T22:30:31Z
dc.date.available2020-09-02T22:30:31Z
dc.date.issued2016
dc.identifier10.1007/s10989-016-9524-x
dc.identifier.citation22, 4, 445-450
dc.identifier.issn15733149
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6622
dc.descriptionIn the present study, three different physicochemical molecular properties for peptides were calculated using the program MARCH-INSIDE: atomic polarizability, partition coefficient, and polarity. These measures were used as input parameters of a linear discriminant analysis (LDA) in order to develop three different quantitative structure–property relationship (QSPR)-perturbation models for the prediction of B-epitopes reported in the immune epitope database (IEDB) given perturbations in peptide sequence, in vivo process, experimental techniques, and source or host organisms. The accuracy, sensitivity and specificity of the models were >90 % for both training and cross-validation series. The statistical parameters of the models were compared to the results achieved with the electronegativity QSPR-perturbation model previously reported by González-Díaz et al. (J Immunol Res. doi:10.1155/2014/768515, 2014). The results indicate that this type of approach may constitute a potentially valuable route for predicting “in silico” new optimal peptide sequences and/or boundary conditions for vaccine development. © 2016, Springer Science+Business Media New York.
dc.language.isoen
dc.publisherSpringer Netherlands
dc.subjectEpitopes
dc.subjectMarkov chains
dc.subjectPerturbation theory
dc.subjectQSAR/QSPR models
dc.subjectVaccine design
dc.subjectepitope
dc.subjectamino acid sequence
dc.subjectArticle
dc.subjectatomic polarizability
dc.subjectcomputer model
dc.subjectcontrolled study
dc.subjectin vivo study
dc.subjectMarkov chain
dc.subjectpartition coefficient
dc.subjectphysical chemistry
dc.subjectpolarity
dc.subjectprediction
dc.subjectquantitative structure property relation
dc.subjectvaccine production
dc.titleQSPR-Perturbation Models for the Prediction of B-Epitopes from Immune Epitope Database: A Potentially Valuable Route for Predicting “In Silico” New Optimal Peptide Sequences and/or Boundary Conditions for Vaccine Development
dc.typeArticle


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