当前位置： SCI文献检索 > BIOORGANIC & MEDICINAL CHEMISTRY LETTERS期刊下所有文献 > Cluster analysis and two-dimensional quantitative structure-activity relationship (2D-QSAR) of Pseudomonas aeruginosa deacetylase LpxC inhibitors.

Cluster analysis and two-dimensional quantitative structure-activity relationship (2D-QSAR) of Pseudomonas aeruginosa deacetylase LpxC inhibitors.

Abstract：

:Compounds from a wide variety of structural classes inhibit Pseudomonas aeruginosa deacetylase LpxC. However, a single unified understanding of the relationship between the structures and activities of these compounds still eludes the researchers. We report herein, the development of cluster analysis-based 2D-QSAR models for LpxC inhibition. Principal component analysis (PCA), hierarchical cluster analysis (HCA), and genetic function approximation (GFA) were employed for the development of the QSAR model. The conventional 2D-QSAR model derived for the complete set of three-structural classes had unsatisfactory predictability with a correlation coefficient (r(2)) of 0.703 and a cross-validated correlation coefficient (q(2)) of 0.584. Descriptor-based cluster analysis indicated that the three-structural classes of LpxC inhibitors studied belonged to two clusters. Separate QSAR models for these two clusters showed substantially improved predictability with r(2) values of 0.904 and 0.944 and q(2) values of 0.805 and 0.906, respectively. Thus, we expect that compared to the conventional model, our two QSAR models can be better used to preliminarily screen molecules from a diverse chemical space while searching for novel LpxC inhibitors.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Kadam RU,Roy N

doi

10.1016/j.bmcl.2006.07.041

subject

Has Abstract

pub_date

2006-10-01 00:00:00

pages

5136-43

issue

19

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(06)00801-8

journal_volume

16

pub_type

杂志文章

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