Molecular Diversity

, Volume 22, Issue 2, pp 359–381 | Cite as

Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors

  • B. S. Muddukrishna
  • Vasudev Pai
  • Richard Lobo
  • Aravinda Pai
Original Article


In the present study, five important binary fingerprinting techniques were used to model novel flavones for the selective inhibition of Tankyrase I. From the fingerprints used: the fingerprint atom pairs resulted in a statistically significant 2D QSAR model using a kernel-based partial least square regression method. This model indicates that the presence of electron-donating groups positively contributes to activity, whereas the presence of electron withdrawing groups negatively contributes to activity. This model could be used to develop more potent as well as selective analogues for the inhibition of Tankyrase I.

Graphical Abstract

Schematic representation of 2D QSAR work flow


Tankyrase Binary fingerprints Descriptors 2D QSAR 



We sincerely acknowledge the support of Mr. Mikal Rekdal, Department of Chemical Engineering, Norwegian University of Science and technology, Norway. Authors acknowledge Manipal University for providing necessary facilities. Authors acknowledge Schrödinger Inc. USA for the software and technical support.

Supplementary material

11030_2017_9793_MOESM1_ESM.rar (885 kb)
Supplementary material 1 (rar 884 KB)


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Copyright information

© Springer International Publishing AG, part of Springer Nature 2017

Authors and Affiliations

  • B. S. Muddukrishna
    • 1
  • Vasudev Pai
    • 2
  • Richard Lobo
    • 2
  • Aravinda Pai
    • 3
  1. 1.Department of Pharmaceutical Quality Assurance, Manipal College of Pharmaceutical Sciences (MCOPS)Manipal UniversityManipalIndia
  2. 2.Department of Pharmacognosy, Manipal College of Pharmaceutical Sciences (MCOPS)Manipal UniversityManipalIndia
  3. 3.Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences (MCOPS)Manipal UniversityManipalIndia

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