In this research paper, we focus on the application of Machine Learning and RDKit in lead identification for anti-cancer drug discovery, with a specific emphasis on PDGFR targeting in NSCLC, as a preliminary step towards repurposing existing PDGFR inhibitor designed for GIST as a NSCLC inhibitor along with finding similar or better molecules. Here, PDGFRB is linked to gastrointestinal stromal tumor.