A Study Based on Binary Fingerprints for Flavone Analogues as CDK2/Cyclin A Inhibitors. A Two Dimensional QSAR Approach

Pai, Aravinda and Jayshree, BS (2019) A Study Based on Binary Fingerprints for Flavone Analogues as CDK2/Cyclin A Inhibitors. A Two Dimensional QSAR Approach. Latin American Journal of Pharmacy, 38 (4). pp. 659-662. ISSN 0326 2383

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Abstract

In the present study, we have applied seven available similarity based binary fingerprints as implemented in the new cheminformatics package Canvas, on a validated dataset for the test compounds selectively inhibiting CDK2/Cyclin A. The fingerprint methods used were: Linear, Dendritic, Radial,MOLPRINT2D, Pairwise, Triplet, and Torsion. Out of the seven fingerprints used, the fingerprint dentritic resulted in a statistically significant 2D QSAR model with regression coefficient (r2) value of 0.9284 and cross validation coefficient (q2) value of 0.9865. The model could be used to design potent inhibitors against the target CDK2/Cyclin A as a goal towards development of novel anticancer agents.

Item Type: Article
Uncontrolled Keywords: Binary; Fingerprint; QSAR; Radial
Subjects: Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Depositing User: KMC Library
Date Deposited: 17 Apr 2019 09:31
Last Modified: 17 Apr 2019 09:31
URI: http://eprints.manipal.edu/id/eprint/153670

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