Cloud Computing Infrastructure Development for Chemoinformatics

  • Muthukumarasamy Karthikeyan
  • Renu Vyas


Chemical research is progressing exponentially, thus fuelling the need to integrate data and applications and develop workflows. To support proper execution of workflows with multiple teams working on collaborative projects, we need robust portals powered by cloud computing infrastructure. A cloud computing portal provides customization configurability to users on a secured, unified and integrated platform with extensive computational power. The sheer magnitude and diversity of the chemical data require customized system-based solutions utilizing available mass storage, CPUs, GPUs and hybrid processors. Porting existing applications to a common portal to provide a single framework which can be deployed on a high-performance computing distributed computing platform for automated programmatic access to workflows. A portal enables efficient scanning, searching and annotating of the data for the users and resource monitoring for the enterprise. They also provide additional features like security, scalability, quality, data consistency and error checks. Portal development has a bright future as they can perform large-scale quantum chemical studies of molecules and become decision support tools to mine functional relationships in chemical biology. In this chapter, we first focus on the essentials of portal development with stepwise tutorials using relevant examples. Mobile computing has transformed the information technology scenario in recent times; consequently, a section is devoted to android, its open-source operating system. Few chemoinformatics-based apps are also discussed.


Portals Mobile computing Chemoinformatics drug design High-performance computing GPU computing Cloud computing 


  1. 1.
  2. 2.
  3. 3.
  4. 4.
  5. 5.
    Willighagen EL, Waagmeester A, Spjuth O, Ansell P, Williams AJ, Tkachenko V, Hastings J, Chen B, Wild DJ (2013) The ChEMBL database as linked open data. J Cheminform 5:23CrossRefGoogle Scholar
  6. 6.
    Wong AK, Park CY, Greene CS, Bongo LA, Guan Y, Troyanskaya OG (2012) IMP: a multi-species functional genomics portal for integration, visualization and prediction of protein functions and networks. Nucleic Acids Res 40(W1):W484–W490Google Scholar
  7. 7.
  8. 8.
  9. 9.
  10. 10.
  11. 11.
  12. 12.
  13. 13.
    Cantara R, Onwubiko J, Cao H, de Matos P, Cham JA, Jacobsen J, Holliday GL, Fischer JD, Rahman SA, Jassal B et al (2013) The EBI enzyme portal. Nucleic Acids Res 41(D1):D773–D780Google Scholar
  14. 14.
    Artimo P, Jonnalagedda M, Arnold K, Baratin D, Csardi G, de Castro E, Duvaud S, Flegel V, Fortier A, Gasteiger E et al (2012) ExPASy: SIB bioinformatics resource portal. Nucleic Acids Res 40(W1):W597–W603CrossRefGoogle Scholar
  15. 15.
    Kraemer-Fuhrmann O, Neisius J, Gehlen N, Reith D, Kirschner KN (2013) Wolf2Pack—Portal based atomistic force-field development. J Chem Inf Model 53(4):802–808CrossRefGoogle Scholar
  16. 16.
    Wildenhain J, FitzGerald N, Tyers M (2012) MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models. Bioinformatics 28(16):2200–2201CrossRefGoogle Scholar
  17. 17.
    Clark RL, Johnston BF, Mackay SP, Breslin C, Robertson MN, Sutcliffe OB, Dufton MJ, Harvey AL (2010) The drug discovery portal: a computational platform for identifying drug leads from academia. Curr Pharm Des 16(15):1697–1702CrossRefGoogle Scholar
  18. 18.
    Li X, Yuan X, Xia Z, Nie F, Tao X, Tang W, Guo Li (2011) ChemDB portal, a search engine for Chemicals. 74(10):961–965Google Scholar
  19. 19.
  20. 20.
  21. 21.
  22. 22.
  23. 23.
    B’Far R (2004) Mobile computing principles: designing and developing mobile applications with UML and XMLGoogle Scholar
  24. 24.
    Poslad S (2009) Ubiquitous computing: smart devices, environments and interactions. WileyGoogle Scholar
  25. 25.
  26. 26.
  27. 27.
  28. 28.
    Rogers R, Lombardo J, Mednieks Z, Meike B (2009) Android application development. O Reilly Media, USAGoogle Scholar
  29. 29.
  30. 30.
    Unpublished resultsGoogle Scholar
  31. 31.
    Karthikeyan M, Pandit D, Bhavsa A, Vyas R (2013) Design and development of ChemInfoCloud: an integrated cloud enabled platform for virtual screening. Chem Comb High T Scr xx:xxGoogle Scholar

Copyright information

© Springer India 2014

Authors and Affiliations

  1. 1.Digital Information Resource CentreNational Chemical LaboratoryPuneIndia
  2. 2.Scientist (DST) Division of Chemical Engineering and Process DevelopmentNational Chemical LaboratoryPuneIndia

Personalised recommendations