Nipah Virus Inhibitor Knowledgebase (NVIK): a combined evidence approach to prioritise small molecule inhibitors

Authors: Bhupender Singh, Nishi Kumari, Ayush Upadhyay, Bhavini Pahuja, Eugenia Covernton, Kishan Kalia, Kanika Tuteja, Priyanka Rani Paul, Rakesh Kumar, Mayur Sudhakar Zarkar, Anshu Bhardwaj

Year: 2025

Journal: Journal of Cheminformatics

DOI: 10.1186/s13321-025-01049-6

Summary

This paper presents the Nipah Virus Inhibitor Knowledgebase (NVIK), a resource for NiV drug discovery containing manually curated NVIs with IC50/EC50 values in the nanomolar range. The authors prioritised top 10 NVIs based on robustness of assays, physicochemical properties and their toxicity profiles.

Key Findings

Creation of NVIK containing 220 NVIs with 142 unique small molecule inhibitors
Reported IC50/EC50 values as low as 0.47 nM for some inhibitors
124 (87.32%) compounds cleared the PAINS filter
More than 90% of the NVIs are singletons with diverse structural features
Top 10 NVIs prioritised based on robustness, physicochemical properties and toxicity profiles

Methodology

Study Type: Research

Topics

Cheminformatics, Antivirals, Nipah Virus

Relevance

The NVIK can contribute to the development of druglike anti-nipah molecules and address the urgent need for accelerated research & development for NiV.

Source

View the entire paper: File:S13321-025-01049-6.pdf