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

Richard Lobo; Aravinda Pai

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

Richard Lobo
, Aravinda Pai^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	1498-1503
Number of pages	6
Journal	Latin American Journal of Pharmacy
Volume	37
Issue number	8
Publication status	Published - 01-01-2018

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.",

author = "Richard Lobo and Aravinda Pai",

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language = "English",

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T1 - Pharmacophore and atom based 3D QSAR approach for the development of novel Kinase specific antitumour agents

AU - Lobo, Richard

AU - Pai, Aravinda

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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.

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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UR - https://www.scopus.com/pages/publications/85054143179#tab=citedBy

M3 - Article

AN - SCOPUS:85054143179

SN - 0326-2383

VL - 37

SP - 1498

EP - 1503

JO - Latin American Journal of Pharmacy

JF - Latin American Journal of Pharmacy

IS - 8

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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