Quinazoline moieties are present in many drugs such as Erlotinib, Gefatinib, Lapatinib, Afatinib, Raltitrexed, which are used clinically in the cancer therapy. In the present study, we have applied group quantitative structure–activity relationships (G-QSAR) for exploring the relationship between the structures of an emerging family of quinazolinone derivatives and their breast cancer activities. Group-quantitative structure activity relationship (GQSAR) was carried out using the method of multiple linear regression (MLR). Reasonable and effective G-QSAR models have been developed, in order to aid in further optimization and development of newer anticancer agents. Further, the compounds were subjected to molecular docking to understand the extend of binding interaction between the ligands and the selected protein (3HB5 and 4CQ0).
