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

Muddukrishna, BS and Pai, Vasudev and Lobo, Richard and Pai, Aravinda (2017) Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors. Molecular Diversity, 22 (77). pp. 1-23. ISSN 1381-1991

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: Tankyrase; binary fingerprints; descriptors.
Subjects: Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Pharmacy > MCOPS Manipal > Pharmaceutical Quality Assurance
Pharmacy > MCOPS Manipal > Pharmacognosy
Depositing User: KMC Library
Date Deposited: 04 Dec 2017 06:37
Last Modified: 04 Dec 2017 06:37
URI: http://eprints.manipal.edu/id/eprint/150131

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