The computer aided drug design (CADD) methodologies such as quantitative structure activity relationship (QSAR), docking studies, and many combinatorial techniques are now a days employed successfully for designing of new molecules and for prediction of wide variety of molecular activities. These techniques not only saved a lot of animal/human trails, but also amplified the research in many areas such as; medicine, chemical sciences, environmental sciences, physical sciences etc. It has been observed that theses methodologies also follows the framework of management information system (MIS) i.e., Data, information, knowledge, wisdom (DIKW) model. The study focusing on mapping computer aided drug design procedures on the management information system model or DIKW model. A case has been selected to map the CADD methods on DIKW pyramid and it has been concluded that CADD methods also follows the DIKW model in exactly the same fashion as it is followed by all organizations in the business management. The study provides a beautiful concoction of management, information technology and sciences