A high performance cloud-based protein-ligand docking prediction algorithm

Jui Le Chen, Chun Wei Tsai, Ming Chao Chiang, Chu Sing Yang

研究成果: Article同行評審

4 引文 斯高帕斯(Scopus)

摘要

The potential of predicting druggability for a particular disease by integrating biological and computer science technologies has witnessed success in recent years. Although the computer science technologies can be used to reduce the costs of the pharmaceutical research, the computation time of the structure-based protein-ligand docking prediction is still unsatisfied until now. Hence, in this paper, a novel docking prediction algorithm, named fast cloud-based protein-ligand docking prediction algorithm (FCPLDPA), is presented to accelerate the docking prediction algorithm. The proposed algorithm works by leveraging two high-performance operators: (1) the novel migration (information exchange) operator is designed specially for cloud-based environments to reduce the computation time; (2) the efficient operator is aimed at filtering out the worst search directions. Our simulation results illustrate that the proposed method outperforms the other docking algorithms compared in this paper in terms of both the computation time and the quality of the end result.

原文English
文章編號909717
期刊BioMed research international
2013
DOIs
出版狀態Published - 2013

All Science Journal Classification (ASJC) codes

  • 生物化學、遺傳與分子生物學 (全部)
  • 免疫學與微生物學 (全部)

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