Various molecular modeling studies, i.e. LBDD and SBDD approaches were taken into consideration in decades for developing better active and more specific aromatase inhibitors. As far as the structural aspects of the aromatase inhibitors are concerned, it is quite evident that NSAIs are less toxic than SAIs, since SAIs may cause androgenic and estrogenic adverse effects. Though it is very difficult to design and synthesize such molecules which have target specificity as well as lower toxicity, different molecular modeling studies may be capable of finding new small NSAIs within a short period of time. There are some chemometric methods which are still unexplored for modeling of aromatase inhibitors, like hologram QSAR (HQSAR), linear discriminant analysis (LDA)-based QSAR, group-based QSAR (GQSAR) etc. and SBDD approaches that include SB pharmacophore mapping, homology modeling, docking, molecular dynamics simulations, receptor-ligand site map analysis and de novo designing may open up a new vista for designing specific and novel hit aromatase inhibitors to fight against the dreaded disease of breast cancer. The HQSAR method is a fragment based LBDD approach that can be able to elucidate the important as well as unfavorable fragments of active and inactive molecules. The LDA-based QSAR on the available data of anti-aromatase molecules may be effective to know the important structural as well as physicochemical properties responsible for discriminating the active and the inactive anti-aromatase molecules. Similarly, GQSAR may able to identify new molecules of anti­aromatase activity. Apart from that, 3D-QSARs CoMFA as well as CoMSIA based studies followed by docking and virtual screening approach, lead identification and MD simulations may be possible routes for posulating new aromatase inhibitors. Besides, induced-fit docking method may also be effective for designing new aromatase inhibitors. The SBDD approach, de novo design may be a suitable choice for designing new potential anti-aromatase molecules.