Department of Mathematics, University of the Basque Country UPV/EHU, Bilbao, Spain.
Biocruces Bizkaia Health Research Institute, Barakaldo, Spain.
PLoS One. 2019 Feb 8;14(2):e0211714. doi: 10.1371/journal.pone.0211714. eCollection 2019.
We generalize the notion of λ-superstrings, presented in a previous paper, to the notion of weighted λ-superstrings. This generalization entails an important improvement in the applications to vaccine designs, as it allows epitopes to be weighted by their immunogenicities. Motivated by these potential applications of constructing short weighted λ-superstrings to vaccine design, we approach this problem in two ways. First, we formalize the problem as a combinatorial optimization problem (in fact, as two polynomially equivalent problems) and develop an integer programming (IP) formulation for solving it optimally. Second, we describe a model that also takes into account good pairwise alignments of the obtained superstring with the input strings, and present a genetic algorithm that solves the problem approximately. We apply both algorithms to a set of 169 strings corresponding to the Nef protein taken from patiens infected with HIV-1. In the IP-based algorithm, we take the epitopes and the estimation of the immunogenicities from databases of experimental epitopes. In the genetic algorithm we take as candidate epitopes all 9-mers present in the 169 strings and estimate their immunogenicities using a public bioinformatics tool. Finally, we used several bioinformatic tools to evaluate the properties of the candidates generated by our method, which indicated that we can score high immunogenic λ-superstrings that at the same time present similar conformations to the Nef virus proteins.
我们将之前的论文中提出的λ-超弦概念推广到加权λ-超弦的概念。这种推广在疫苗设计的应用中带来了重要的改进,因为它允许根据免疫原性对表位进行加权。基于构建短加权λ-超弦在疫苗设计中的这些潜在应用,我们以两种方式解决这个问题。首先,我们将这个问题形式化为一个组合优化问题(实际上是两个多项式等价的问题),并开发了一个整数规划(IP)公式来优化求解。其次,我们描述了一个模型,该模型还考虑了获得的超弦与输入字符串之间的良好成对比对,并提出了一种解决该问题的遗传算法。我们将这两种算法应用于一组 169 个来自感染 HIV-1 的患者的 Nef 蛋白的字符串。在基于 IP 的算法中,我们从实验表位数据库中获取表位和免疫原性的估计值。在遗传算法中,我们将所有 169 个字符串中存在的所有 9 -mer 作为候选表位,并使用公共生物信息学工具来估计它们的免疫原性。最后,我们使用了几种生物信息学工具来评估我们方法生成的候选物的性质,这表明我们可以获得高免疫原性的λ-超弦,同时呈现出与 Nef 病毒蛋白相似的构象。