Statistical prediction of protein - Chemical interactions based on chemical structure and mass spectrometry data

Nobuyoshi Nagamine, Yasubumi Sakakibara

研究成果: Article査読

75 被引用数 (Scopus)

抄録

Motivation: Prediction of interactions between proteins and chemical compounds is of great benefit in drug discovery processes. In this field, 3D structure-based methods such as docking analysis have been developed. However, the genomewide application of these methods is not really feasible as 3D structural information is limited in availability. Results: We describe a novel method for predicting protein-chemical interaction using SVM. We utilize very general protein data, i.e. amino acid sequences, and combine these with chemical structures and mass spectrometry (MS) data. MS data can be of great use in finding new chemical compounds in the future. We assessed the validity of our method in the dataset of the binding of existing drugs and found that more than 80% accuracy could be obtained. Furthermore, we conducted comprehensive target protein predictions for MDMA, and validated the biological significance of our method by successfully finding proteins relevant to its known functions.

本文言語English
ページ(範囲)2004-2012
ページ数9
ジャーナルBioinformatics
23
15
DOI
出版ステータスPublished - 2007 8 1

ASJC Scopus subject areas

  • 統計学および確率
  • 生化学
  • 分子生物学
  • コンピュータ サイエンスの応用
  • 計算理論と計算数学
  • 計算数学

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