An integrated structure- and system-based framework to identify new targets of metabolites and known drugs.

ABSTRACT:

Motivation

The inherent promiscuity of small molecules towards protein targets impedes our understanding of healthy versus diseased metabolism. This promiscuity also poses a challenge for the pharmaceutical industry as identifying all protein targets is important to assess (side) effects and repositioning opportunities for a drug.

Results

Here, we present a novel integrated structure- and system-based approach of drug-target prediction (iDTP) to enable the large-scale discovery of new targets for small molecules, such as pharmaceutical drugs, co-factors and metabolites (collectively called 'drugs'). For a given drug, our method uses sequence order-independent structure alignment, hierarchical clustering and probabilistic sequence similarity to construct a probabilistic pocke

SUBMITTER: Naveed H 

PROVIDER: S-EPMC4673972 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature