Harshini Suresha

Predicting Bioactivity of SARS-CoV-2 3C-like Proteinase Inhibitors Using Machine Learning

Machine Learning & Computational Drug Discovery

Year2025
LocationPES University
TagsChEMBL, RDKit, XGBoost, LightGBM
LinksWebsiteAppGitHub
harshini-suresha.github.io/3clpro-bioactivityOpen harshini-suresha.github.io/3clpro-bioactivity ↗
Screenshot of the Predicting Bioactivity of SARS-CoV-2 3C-like Proteinase Inhibitors Using Machine Learning website

3,425 curated ChEMBL 3CLpro compounds as Morgan fingerprints, benchmarked with RF, XGBoost and LightGBM, stress-tested, with SHAP bit attribution and Tanimoto similarity to recurring scaffolds.

Dec 2024 – Feb 2025 at PES University, Bangalore, supervised by Sunil KC.

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