Analysis of the literature involving computational modeling of diseases and drug design with the aid of experimental spectroscopic techniques reveals that this specific combination of research areas calls for a thorough review paper. The impetus of this review is more directed toward experimentalists, those that perform drug synthesis and in vitro testing as well as those that are involved in biochemical studies of proteins. Therefor, more attention was given to the explanation of computational aspects of this field of study since most experimentalists would largely benefit from that. It is assumed that experimentalists have suitable background knowledge of spectroscopic techniques and therefore less attention was given to that. Structure-based drug design is of great importance in the search for potential novel drugs. In this regard, computer-aided approaches are useful for applications ranging from interpretation and verification of experimental spectroscopic results to modeling the interaction of high-affinity inhibitors with a specific receptor site. Ongoing progress in the field of integrated computational, biophysical analysis, and biochemical/biological (in vitro and in vivo) approaches opens up new directions in structure-based drug design. This review deals with the contribution of computational modeling supplemented with applied spectroscopic techniques in an integrated approach to characterize drug− receptor interactions. We propose three integral components for optimal drug design:• Molecular modeling (sections 2 and 3).