Journal of Computer-Aided Molecular Design

, Volume 28, Issue 10, pp 997–1008 | Cite as

Bigger data, collaborative tools and the future of predictive drug discovery

  • Sean Ekins
  • Alex M. Clark
  • S. Joshua Swamidass
  • Nadia Litterman
  • Antony J. Williams
Article

Abstract

Over the past decade we have seen a growth in the provision of chemistry data and cheminformatics tools as either free websites or software as a service commercial offerings. These have transformed how we find molecule-related data and use such tools in our research. There have also been efforts to improve collaboration between researchers either openly or through secure transactions using commercial tools. A major challenge in the future will be how such databases and software approaches handle larger amounts of data as it accumulates from high throughput screening and enables the user to draw insights, enable predictions and move projects forward. We now discuss how information from some drug discovery datasets can be made more accessible and how privacy of data should not overwhelm the desire to share it at an appropriate time with collaborators. We also discuss additional software tools that could be made available and provide our thoughts on the future of predictive drug discovery in this age of big data. We use some examples from our own research on neglected diseases, collaborations, mobile apps and algorithm development to illustrate these ideas.

Keywords

Cloud Collaboration Cheminformatics Drug discovery Mobile apps 

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Sean Ekins
    • 1
    • 2
  • Alex M. Clark
    • 3
  • S. Joshua Swamidass
    • 4
  • Nadia Litterman
    • 2
  • Antony J. Williams
    • 5
  1. 1.Collaborations in ChemistryFuquay-VarinaUSA
  2. 2.Collaborative Drug DiscoveryBurlingameUSA
  3. 3.Molecular Materials Informatics, Inc.MontrealCanada
  4. 4.Division of Laboratory and Genomic Medicine, Department of Pathology and ImmunologyWashington University School of MedicineSt. LouisUSA
  5. 5.Royal Society of ChemistryWake ForestUSA

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