Integrated Chemoinformatics Approaches Toward Epigenetic Drug Discovery

  • Saurabh Loharch
  • Vikrant Karmahapatra
  • Pawan Gupta
  • Rethi Madathil
  • Raman ParkeshEmail author
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 27)


Epigenetics has become an important field of research in drug discovery. Epigenetic mechanisms are dynamic in nature and play a fundamental role in cellular processes. Dysregulation of epigenetic events, including cross-talk between DNA methylation and histone modifications, not only affects gene expression but also causes pathophysiological effects leading to cancer, aging, cardiovascular, neurological, and metabolic disorders. Epigenetic targets have captured the attention of researchers from diverse backgrounds to identify potential drugs for various diseases. However, drug development is a complex, time-consuming process and challenged by the high attrition rate. As with many chemotherapeutics, it is pertinent to avoid possible risk factors in epigenetic drug discovery. In this context, computational approaches can rationally guide the search for active compounds by utilizing the accumulated epigenetics knowledge base. In this chapter, we have described the chemoinformatic strategies that can be applied to facilitate the early-stage lead discovery in epigenetics, based on current best practices.


Chemoinformatics Epigenetics Drug discovery Screening library Scaffolds Chemical space 



Adenosine triphosphate


Cutaneous T cell lymphoma


Deoxyribonucleic acid


DNA methyltransferase


Food and Drug Administration


Histone deacetylases




Ribonucleic acid


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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • Saurabh Loharch
    • 1
  • Vikrant Karmahapatra
    • 1
  • Pawan Gupta
    • 1
  • Rethi Madathil
    • 1
  • Raman Parkesh
    • 1
    Email author
  1. 1.Advanced Protein Science Building, Institute of Microbial TechnologyChandigarhIndia

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