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Turbo Analytics: Applications of Big Data and HPC in Drug Discovery

  • Rajendra R. JoshiEmail author
  • Uddhavesh Sonavane
  • Vinod Jani
  • Amit Saxena
  • Shruti Koulgi
  • Mallikarjunachari Uppuladinne
  • Neeru Sharma
  • Sandeep Malviya
  • E. P. Ramakrishnan
  • Vivek Gavane
  • Avinash Bayaskar
  • Rashmi Mahajan
  • Sudhir Pandey
Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 27)

Abstract

In this current age of data-driven science, perceptive research is being carried out in the areas of genomics, network and metabolic biology, human, animal, organ and tissue models of drug toxicity, witnessing or capturing key biological events or interactions for drug discovery. Drug designing and repurposing involves understanding of ligand orientations for proper binding to the target molecules. The crucial requirement of finding right pose of small molecule in ligand–protein complex is done using drug docking and simulation methods. The domains of biology like genomics, biomolecular structure dynamics, and drug discovery are capable of generating vast molecular data in range of terabytes to petabytes. The analysis and visualization of this data pose a great challenge to the researchers and needs to be addressed in an accelerated and efficient way. So there is continuous need to have advanced analytics platform and algorithms which can perform analysis of this data in a faster way. Big data technologies may help to provide solutions for these problems of molecular docking and simulations.

Keywords

Drug discovery Drug repurposing Hadoop Big data Molecular dynamics simulations 

Abbreviation

PCA

Principal component analysis

RMSD

Root-mean-square deviation

RMSF

Root-mean-square fluctuation

MR

MapReduce

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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • Rajendra R. Joshi
    • 1
    Email author
  • Uddhavesh Sonavane
    • 1
  • Vinod Jani
    • 1
  • Amit Saxena
    • 1
  • Shruti Koulgi
    • 1
  • Mallikarjunachari Uppuladinne
    • 1
  • Neeru Sharma
    • 1
  • Sandeep Malviya
    • 1
  • E. P. Ramakrishnan
    • 1
  • Vivek Gavane
    • 1
  • Avinash Bayaskar
    • 1
  • Rashmi Mahajan
    • 1
  • Sudhir Pandey
    • 1
  1. 1.High Performance Computing-Medical & Bioinformatics Applications Group, Centre for Development of Advanced Computing (C-DAC)Savitribai Phule Pune University CampusPuneIndia

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