Identifying enriched drug fragments as possible candidates for metabolic engineering.

ABSTRACT:

Background

Fragment-based approaches have now become an important component of the drug discovery process. At the same time, pharmaceutical chemists are more often turning to the natural world and its extremely large and diverse collection of natural compounds to discover new leads that can potentially be turned into drugs. In this study we introduce and discuss a computational pipeline to automatically extract statistically overrepresented chemical fragments in therapeutic classes, and search for similar fragments in a large database of natural products. By systematically identifying enriched fragments in therapeutic groups, we are able to extract and focus on few fragments that are likely to be active or structurally important.

Results

We show that several therapeutic clas

SUBMITTER: Sharma S 

PROVIDER: S-EPMC4980782 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature