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Nipah Virus Inhibitor Knowledgebase (NVIK): a combined evidence approach to prioritise small molecule inhibitors
Nipah Virus (NiV) came into limelight due to an outbreak in Kerala, India. NiV infection can cause severe respiratory and neurological problems with fatality rate of 40-70%. It is a public health concern and has the potential to become a global pandemic. Lack of treatment has forced the containment methods to be restricted to isolation and surveillance. WHO's 'R&D Blueprint list of priority diseases' (2018) indicates that there is an urgent need for accelerated research & development for addressing NiV. In the quest for druglike NiV inhibitors (NVIs) a thorough literature search followed by systematic data curation was conducted. Rigorous data analysis was done with curated NVIs for prioritising curated compounds. Our efforts led to the creation of Nipah Virus Inhibitor Knowledgebase (NVIK), a well-curated structured knowledgebase of 220 NVIs with 142 unique small molecule inhibitors. The reported IC50/EC50 values for some of these inhibitors are in the nanomolar range-as low as 0.47 nM. Of 142 unique small-molecule inhibitors, 124 (87.32%) compounds cleared the PAINS filter. The clustering analysis identified more than 90% of the NVIs as singletons signifying their diverse structural features. This diverse chemical space can be utilized in numerous ways to develop druglike anti-nipah molecules. Further, we prioritised top 10 NVIs, based on robustness of assays, physicochemical properties and their toxicity profiles. All the NVIs related information including their structures, physicochemical properties, similarity analysis with FDA approved drugs and other chemical libraries along with predicted ADMET profiles are freely accessible at https://datascience.imtech.res.in/anshu/nipah/ . The NVIK has the provision to submit new inhibitors as and when reported by the community for further enhancement of the NVIs landscape.Scientific contributionThe NVIK is a dedicated resource for NiV drug discovery containing manually curated NVIs. The NVIs are structurally mapped with known chemical space to identify their structural diversity and recommend strategies for chemical library expansion. Also, in NVIK a combined evidence-based strategy is used to prioritise these inhibitors.
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