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.
| Original language | English |
|---|---|
| Pages (from-to) | 659-662 |
| Number of pages | 4 |
| Journal | Latin American Journal of Pharmacy |
| Volume | 38 |
| Issue number | 4 |
| Publication status | Published - 01-01-2019 |
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All Science Journal Classification (ASJC) codes
- Pharmaceutical Science
- Drug Discovery
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A study based on binary fingerprints for flavone analogues as CDK2/Cyclin a inhibitors. a two dimensional QSAR approach. / Pai, Aravinda; Jayashree, B. S.
In: Latin American Journal of Pharmacy, Vol. 38, No. 4, 01.01.2019, p. 659-662.Research output: Contribution to journal › Article
TY - JOUR
T1 - A study based on binary fingerprints for flavone analogues as CDK2/Cyclin a inhibitors. a two dimensional QSAR approach
AU - Pai, Aravinda
AU - Jayashree, B. S.
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=85065206744&partnerID=8YFLogxK
M3 - Article
VL - 38
SP - 659
EP - 662
JO - Latin American Journal of Pharmacy
JF - Latin American Journal of Pharmacy
SN - 0326-2383
IS - 4
ER -