On Application of Constitutional Descriptors for Merging of Quinoxaline Data Sets Using Linear Statistical Methods
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
View Archive Info| Field | Value | |
| Title |
On Application of Constitutional Descriptors for
Merging of Quinoxaline Data Sets Using Linear
Statistical Methods
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| Creator |
Ghosh, Payel
Vracko, Marjan Chattopadhyay, Asis Kumar Bagchi, Manish C |
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| Subject |
Structural Biology & Bioinformatics
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| Description |
The present paper is an attempt for unifying two
different quinoxaline data sets with a wide range of
substituents in 2, 3, 7, and 8 positions having excellent
antitubercular activities with a view to developing
robust and reliable structure–activity
relationships. The merging has been performed for
these two sets of quinoxaline 1,4-di-N-oxides derivatives
comprising 29 and 18 compounds, respectively,
on the basis of constitutional descriptors,
which denotes the structural characterization of
the molecules. Principal component analysis was
performed to see the distribution of the compounds
from two data sets for the constitutional descriptors.
The distribution of compounds in score plot
based on constitutional descriptors suggests unification
of quinoxaline data sets which is useful for
the model development. Outlier detection was performed
from the standpoint of residual analysis of
the partial least squares regression models. The
superiority of the constitutional descriptors over
other calculated molecular descriptors has been
established from the standpoint of leave-one-out
cross-validation technique associated with partial
least squares regression analysis. Internal validation
through the leave-many-out methodology was
also performed with good results, assuring the stability
of the models. The results obtained from linear
partial least squares regression analysis lead to
a statistically significant and robust quantitative
structure–activity relationship modeling.
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| Date |
2008
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://www.eprints.iicb.res.in/275/1/CHEMICAL_BIOLOGY_%26_DRUG_DESIGN%2C_72(2)%2C155%2D162%2C2008[47].pdf
Ghosh, Payel and Vracko, Marjan and Chattopadhyay, Asis Kumar and Bagchi, Manish C (2008) On Application of Constitutional Descriptors for Merging of Quinoxaline Data Sets Using Linear Statistical Methods. Chem Biol Drug Des, 72. pp. 155-162. |
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| Relation |
http://dx.doi.org/10.1111/j.1747-0285.2008.00686.x
http://www.eprints.iicb.res.in/275/ |
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