Based on predictions of drug-likeness and toxicity risks features, in silico ADME-Tox (Absorption, Distribution, Metabolism, Excretion and Toxicity) modeling, Molecular Docking Semi-Flexible& Flexible, theoretical values of inhibitory constants (Ki), MM-GBSA free binding energies, and Molecular Dynamics analysis, we screened top lead molecular scaffolds that would be best likely to inhibit breast and lung cancer cell growth by targeting the EGFR-TKD. Here, EGFR is linked to lung cancer.