Record Details

Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus.

DIR@IMTECH: CSIR-Institute of Microbial Technology

View Archive Info
 
 
Field Value
 
Title Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus.
 
Creator Rajput, Akanksha
Kumar, Archit
Kumar, Manoj
 
Subject QR Microbiology
 
Description Nipah virus (NiV) caused several outbreaks in Asian countries including the latest one from Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. In the current study, we have provided a computational one-stop solution for NiV inhibitors. We have developed the first " web resource, which comprising of a data repository, prediction method, and data visualization module. The database contains of 313 (181 unique) chemicals extracted from research articles and patents, which were tested for different strains of NiV isolated from various outbreaks. Moreover, the quantitative structure-activity relationship (QSAR) based regression predictors were developed using chemicals having half maximal inhibitory concentration (IC). Predictive models were accomplished using support vector machine employing 10-fold cross validation technique. The overall predictor showed the Pearson's correlation coefficient of 0.82 on training/testing dataset. Likewise, it also performed equally well on the independent validation dataset. The robustness of the predictive model was confirmed by applicability domain (William's plot) and scatter plot between actual and predicted efficiencies. Further, the data visualization module from chemical clustering analysis displayed the diversity in the NiV inhibitors. Therefore, this web platform would be of immense help to the researchers working in developing effective inhibitors against NiV. The user-friendly web server is freely available on URL: http://bioinfo.imtech.res.in/manojk/antinipah/.
 
Publisher Frontiers Media S.A
 
Date 2019-02-12
 
Type Article
PeerReviewed
 
Relation https://www.frontiersin.org/articles/10.3389/fphar.2019.00071/full
http://crdd.osdd.net/open/2170/
 
Identifier Rajput, Akanksha and Kumar, Archit and Kumar, Manoj (2019) Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus. Frontiers in pharmacology, 10. p. 71. ISSN 1663-9812