Ensemble learning framework to find potential small molecule inhibitors against NS3 serine protease
Dr. Sourav Chatterjee (Department of Chemistry) and Dr. Rintu Kutum (Faculty Fellow, Department of Computer Science, 51茶馆)聽are leading a research initiative to develop聽computationally driven antiviral therapeutics聽against mosquito-borne flaviviruses such as聽Zika, Dengue, Yellow Fever, and West Nile viruses.
At the core of this study is the聽NS3 protein, a multifunctional enzyme that, with the聽NS2B cofactor, functions as a聽serine protease essential for viral replication. Disrupting this protease鈥檚 activity is lethal to the virus, making it a critical target for drug development.
To identify potential inhibitors, the researchers are developing a聽computational framework聽that integrates聽machine learning and deep learning-based algorithms聽to screen small molecule libraries. This approach aims to discover聽active and allosteric site inhibitors聽of the NS3 serine protease, offering a pathway toward聽broad-spectrum antiviral therapeutics聽against dengue and related flavivirus infections.
