Biological spectra analysis: Linking biological activity profiles to molecular structure.

ABSTRACT: Establishing quantitative relationships between molecular structure and broad biological effects has been a longstanding challenge in science. Currently, no method exists for forecasting broad biological activity profiles of medicinal agents even within narrow boundaries of structurally similar molecules. Starting from the premise that biological activity results from the capacity of small organic molecules to modulate the activity of the proteome, we set out to investigate whether descriptor sets could be developed for measuring and quantifying this molecular property. Using a 1,567-compound database, we show that percent inhibition values, determined at single high drug concentration in a battery of in vitro assays representing a cross section of the proteome, provide precise molecular p

SUBMITTER: Fliri AF 

PROVIDER: S-EPMC539313 | biostudies-literature | 2005 Jan

REPOSITORIES: biostudies-literature