![](/images/graphics-bg.png)
Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase
Joint Authors
Gaba, Sonam
Jamal, Salma
Drug Discovery Consortium, Open Source
Scaria, Vinod
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-11-25
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
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 supervised learning approach was employed to develop a cost sensitive classification model to evaluate the biological activity of the molecules.
Random forest was identified to be the best classifier among all the classifiers with an accuracy of around 80 percent.
Independent analysis using a maximally occurring substructure analysis revealed 10 highly enriched scaffolds in the actives dataset and their docking against was also performed.
We show that a combined approach of machine learning and other cheminformatics approaches such as substructure comparison and molecular docking is efficient to prioritise molecules from large molecular datasets.
American Psychological Association (APA)
Gaba, Sonam& Jamal, Salma& Drug Discovery Consortium, Open Source& Scaria, Vinod. 2014. Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase. The Scientific World Journal،Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-1051745
Modern Language Association (MLA)
Gaba, Sonam…[et al.]. Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase. The Scientific World Journal No. 2014 (2014), pp.1-9.
https://search.emarefa.net/detail/BIM-1051745
American Medical Association (AMA)
Gaba, Sonam& Jamal, Salma& Drug Discovery Consortium, Open Source& Scaria, Vinod. Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase. The Scientific World Journal. 2014. Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-1051745
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1051745