Abstract

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. Graphical Abstract: Schematic representation of 2D QSAR work flow [Figure not available: see fulltext.]

Original languageEnglish
Pages (from-to)1-23
Number of pages23
JournalMolecular Diversity
DOIs
Publication statusPublished - 01-05-2018

Fingerprint

Tankyrases
Quantitative Structure-Activity Relationship
Dermatoglyphics
inhibitors
Electrons
Flavones
Workflow
Least-Squares Analysis
circuit diagrams
Schematic diagrams
regression analysis
electrons
analogs
Atoms
atoms

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Information Systems
  • Molecular Biology
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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abstract = "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. Graphical Abstract: Schematic representation of 2D QSAR work flow [Figure not available: see fulltext.]",
author = "Muddukrishna, {B. S.} and Vasudev Pai and Richard Lobo and Aravinda Pai",
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T1 - Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors

AU - Muddukrishna, B. S.

AU - Pai, Vasudev

AU - Lobo, Richard

AU - Pai, Aravinda

PY - 2018/5/1

Y1 - 2018/5/1

N2 - 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. Graphical Abstract: Schematic representation of 2D QSAR work flow [Figure not available: see fulltext.]

AB - 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. Graphical Abstract: Schematic representation of 2D QSAR work flow [Figure not available: see fulltext.]

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