Computational structure-activity relationship analysis of non-peptide inducers of macrophage tumor necrosis factor-alpha production.

ABSTRACT: Previously, we screened a series of arylcarboxylic acid hydrazide derivatives for their ability to induce macrophage tumor necrosis factor alpha (TNF-alpha) production and identified 16 such compounds. In the present study, we evaluated 23 additional arylcarboxylic acid hydrazides and found that seven of these compounds also induced macrophage TNF-alpha production, representing novel compounds with this activity. The total set of active compounds was then used for computational structure-activity relationship (SAR) analysis to further optimize lead molecules. A sequence of (1) linear discriminant analysis, (2) classification tree analysis with linear combination, and (3) univariate splits based on atom pair descriptors led to the derivation of SAR rule-based algorithms with fitting accurac

SUBMITTER: Khlebnikov AI 

PROVIDER: S-EPMC2593147 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature