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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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diceR: an R package for class discovery using an ensemble driven approach.

Derek S Chiu1, Aline Talhouk2,3

  • 1Department of Molecular Oncology, BC Cancer Agency, Vancouver, BC, Canada.

BMC Bioinformatics
|January 17, 2018
PubMed
Summary

Ensemble clustering methods help overcome limitations in traditional cluster analysis for health research. The diceR package offers tools to minimize subjective decisions in partitioning patients into distinct sub-populations for better diagnosis and treatment strategies.

Keywords:
CancerCluster analysisConsensusData miningEnsemble

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Area of Science:

  • Computational biology
  • Bioinformatics
  • Data science

Background:

  • Cluster analysis, an unsupervised learning technique, is vital for identifying patient sub-populations in health and cancer research.
  • Traditional methods require upfront selection of algorithms and cluster numbers, posing validation challenges.
  • Ensemble clustering enhances generalization and reproducibility of findings.

Purpose of the Study:

  • To introduce diceR, an R software package for diverse cluster ensembles.
  • To provide tools that guide researchers through cluster analysis while minimizing subjective decision-making.
  • To offer a data-agnostic approach applicable beyond biological contexts.

Main Methods:

  • Development of the diceR package in R, available on CRAN.
  • Implementation of ensemble clustering techniques to address limitations of traditional methods.
  • Focus on minimizing subjective choices in the clustering process.

Main Results:

  • diceR provides a suite of tools for robust cluster analysis.
  • The package facilitates the generalization and reproducibility of patient sub-population discoveries.
  • Demonstrates applicability in biological contexts and beyond.

Conclusions:

  • diceR aids researchers in objective cluster analysis for health research.
  • The package supports improved disease diagnosis, prognosis, and therapy response segmentation.
  • Its data-agnostic nature allows for broad application across scientific domains.