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The use of metal compounds such as cisplatin and its derivatives as therapeutic and diagnostic agents against various diseases is well established. Although metallodrugs have been very successful clinically, low therapeutic selectivity and the potential toxicity of the metal compounds mandate the need for a continuous search for more efficient and specific treatments. Hence, the use of computer‐aided drug design (CADD), molecular modelling and theoretical studies in designing, selecting and applying potential drug candidates have become ever more necessary. Among the many computational and theoretical techniques, molecular docking and density functional theory play significant roles in predicting drug activity. Recent methodologies, within the past 5 years, that rely on these techniques to advance the adoption of potential metallodrugs are highlighted and thoroughly discussed. This is because advancements in computing power have led to the wide use of CADD approaches for drug discovery, development and analysis to shorten the time and reduce the costs associated with drug discovery. [ABSTRACT FROM AUTHOR]