Today we are facing several life threatening viral diseases by major human pathogens like Zika virus, Ebola virus, and HIV etc., There is an urgent need for the development of novel and selective anti-virals to combat these viral diseases. Our work here highlights the approach for the design of novel antiviral compounds using chemoinformatics tools employing textmining of decades of scientific literature to identify known antivirals on selective organisms. This critical molecular information associated with viral organisms was further processed using a set of in-house developed open source tool namely VIMAL (VIrus Molecular Association from Literature) which includes automatic workflow of molecular scaffolds and functional group extraction, virtual library generation and fingerprint analysis of novel molecules from this library for effective pharmacophores, toxicophores and chemophores. The scaffolds recognized by VIMAL from known antivirals is depicted in Figure -1. A network of Viral organisms, Antivirals from literature, Scaffolds, virtual molecules is created to identify scaffolds specific to viral source for the design of novel antivirals by screening the focused virtual library generated using VIMAL. The details will be presented.

VIMAL: A chemoinformatics toolkit for design of novel antiviral agents through textmining of scientific literature

253rd National Meeting (2017)

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