A brief review on quantum computing based drug design

Abstract Design and development of new drug molecules are essential for the survival of human society. New drugs are designed for therapeutic purposes to combat new diseases. Besides treating new diseases, new drug development is also needed to treat pre‐existing diseases more effectively and reduce the existing drugs' side effects. The design of drugs involves several steps, from the discovery of the drug molecule to its commercialization in the market. One of the most critical steps in drug design is to find the molecular interactions between the target (infected) molecule and the drug molecule. Several complex chemical equations need to be solved to determine the molecular interactions. In the late 20th Century, the advancement of computational technologies has made the solution of chemical equations relatively easier and faster. Moreover, the design of drug molecules involves multi‐criteria optimization. Classical computational methodologies have been used for drug design since the end of the 20th Century. However, nowadays, more advanced computational methodologies are inevitable in designing drugs for new diseases and drugs with fewer side effects. In this context, the quantum computing paradigm has proved beneficial in drug design due to its advanced computational capabilities. This paper presents a state‐of‐the‐art comprehensive review of the quantum computing‐based methodologies involved in drug design. A comparative study is made about the different quantum‐aided drug design methods, stating each methodology's merits and demerits. The review work presented in this manuscript will help new researchers assess the present state‐of‐the‐art concept of quantum‐based drug design. This article is categorized under: Technologies > Structure Discovery and Clustering Technologies > Computational Intelligence Application Areas > Health Care