Pharmacophore and atom based 3D QSAR approach for the development of novel Kinase specific antitumour agents

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Abstract

The present study envisages a fast and reliable 3D QSAR approach utilising pharmacophore mapping for the identification of specific inhibitors for the CDK2 inhibitors belonging to the kinase class. The model generated resulted in a statistically significant 3D QSAR equation with regression coefficient value of ( r2 = 0.8131) and cross validation coefficient value of (q2 =0.8991). The generated QSAR equation was validated by leave one out method. The present model could be used in the design of novel and specific inhibitors of CDK2.

Original languageEnglish
Pages (from-to)1498-1503
Number of pages6
JournalLatin American Journal of Pharmacy
Volume37
Issue number8
Publication statusPublished - 01-01-2018

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Quantitative Structure-Activity Relationship
Antineoplastic Agents
Phosphotransferases

All Science Journal Classification (ASJC) codes

  • Pharmaceutical Science
  • Drug Discovery

Cite this

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title = "Pharmacophore and atom based 3D QSAR approach for the development of novel Kinase specific antitumour agents",
abstract = "The present study envisages a fast and reliable 3D QSAR approach utilising pharmacophore mapping for the identification of specific inhibitors for the CDK2 inhibitors belonging to the kinase class. The model generated resulted in a statistically significant 3D QSAR equation with regression coefficient value of ( r2 = 0.8131) and cross validation coefficient value of (q2 =0.8991). The generated QSAR equation was validated by leave one out method. The present model could be used in the design of novel and specific inhibitors of CDK2.",
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AB - The present study envisages a fast and reliable 3D QSAR approach utilising pharmacophore mapping for the identification of specific inhibitors for the CDK2 inhibitors belonging to the kinase class. The model generated resulted in a statistically significant 3D QSAR equation with regression coefficient value of ( r2 = 0.8131) and cross validation coefficient value of (q2 =0.8991). The generated QSAR equation was validated by leave one out method. The present model could be used in the design of novel and specific inhibitors of CDK2.

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