Chapter

Practical Chemoinformatics

pp 451-499

Date:

Integration of Automated Workflow in Chemoinformatics for Drug Discovery

  • Muthukumarasamy KarthikeyanAffiliated withDigital Information Resource Centre, National Chemical Laboratory Email author 
  • , Renu VyasAffiliated withScientist (DST) Division of Chemical Engineering and Process Development, National Chemical Laboratory

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Abstract

The ever-increasing data and restricted execution time require automated computational workflow systems to handle it. Several tools are emerging to support this activity. Automated workflow systems require scripting to define the repetitive tasks on new data to generate desired output. They help in focussing on what a particular virtual experiment will achieve rather than how the process is executed. The theme of this chapter is identification of the repetitive tasks which can be automated to employ workflows for streamlining a series of computational tasks efficiently. A brief introduction to workflows and their components is followed by in-depth tutorials using today’s state-of-art workflow-based applications in the field of chemoinformatics for drug discovery research. An in-house-developed stand-alone application for chemo-bioinformatics workflow for performing protein–ligand networks J-ProLINE is also presented.

Keywords

Workflow Chemoinformatics Drug design Pipeline