Cheminformatics models for inhibitors of Schistosoma mansoni thioredoxin glutathione reductase.

ABSTRACT: Schistosomiasis is a neglected tropical disease caused by a parasite Schistosoma mansoni and affects over 200 million annually. There is an urgent need to discover novel therapeutic options to control the disease with the recent emergence of drug resistance. The multifunctional protein, thioredoxin glutathione reductase (TGR), an essential enzyme for the survival of the pathogen in the redox environment has been actively explored as a potential drug target. The recent availability of small-molecule screening datasets against this target provides a unique opportunity to learn molecular properties and apply computational models for discovery of activities in large molecular libraries. Such a prioritisation approach could have the potential to reduce the cost of failures in lead discovery. A

SUBMITTER: Gaba S 

PROVIDER: S-EPMC4275605 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature