Bioinformatics-Drug-Discovery

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).