Reverse docking techniques are very beneficial in drug discovery, as they can assist in identifying targets, predicting off-target effects, and understanding the polypharmacology of small compounds ( ). The off-target bindings may be an option to design polypharmacological drugs, or they cause side effects. Distinguishing between two possibilities is critical to saving funds and time. For instance, Pfizer designed sunitinib, which is cardiotoxic. Off-target bindings on AMP-activated protein kinase (AMPK) families and the ribosomal S6 kinase (RSK) are the reasons for cardiotoxicity ( ). The compound wasted significant time and funds of the pharmaceutical company ( ). Therefore, reverse docking is promising to decide whether off-target binding is a reason for side-effect or a polypharmacology opportunity. The concept of reverse docking, a computer process used in drug discovery to identify possible protein targets for a given small molecule or ligand, is illustrated here. Reverse docking looks at the interactions between a ligand and a set of protein structures to identify likely binding partners, unlike traditional docking techniques that predict the binding mode of a ligand inside a specified protein target. In drug discovery research, the approach described has great relevance for target identification, lead optimisation, and drug repurposing ( ).