- Collecting the data(from the ChEMBL database) and preprocessing for SARS coronavirus 3C-like proteinase.
- Exploratory analysis(chemical space analysis in this case) via the Lipinski descriptors to evaluate the druglikeness of a compound.
- Calculated bioactivity fingerprint descriptors from the PaDEL descriptor and stored them in a data frame for further model building.
- Regression model building with random forest, scatter plot between experimental and predicted pIC50 values.
- Comparison of several machine learning models using lazypredict, visualisation and deployment(currently under process).
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Computational Drug Discovery Using Machine Learning
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