論文

国際誌
2021年

Prediction of HIV drug resistance based on the 3D protein structure: Proposal of molecular field mapping.

PloS one
  • Ryosaku Ota
  • ,
  • Kanako So
  • ,
  • Masahiro Tsuda
  • ,
  • Yuriko Higuchi
  • ,
  • Fumiyoshi Yamashita

16
8
開始ページ
e0255693
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1371/journal.pone.0255693

A method for predicting HIV drug resistance by using genotypes would greatly assist in selecting appropriate combinations of antiviral drugs. Models reported previously have had two major problems: lack of information on the 3D protein structure and processing of incomplete sequencing data in the modeling procedure. We propose obtaining the 3D structural information of viral proteins by using homology modeling and molecular field mapping, instead of just their primary amino acid sequences. The molecular field potential parameters reflect the physicochemical characteristics associated with the 3D structure of the proteins. We also introduce the Bayesian conditional mutual information theory to estimate the probabilities of occurrence of all possible protein candidates from an incomplete sequencing sample. This approach allows for the effective use of uncertain information for the modeling process. We applied these data analysis techniques to the HIV-1 protease inhibitor dataset and developed drug resistance prediction models with reasonable performance.

リンク情報
DOI
https://doi.org/10.1371/journal.pone.0255693
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/34347839
PubMed Central
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8336827
ID情報
  • DOI : 10.1371/journal.pone.0255693
  • PubMed ID : 34347839
  • PubMed Central 記事ID : PMC8336827

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