Using existing drugs for new indications (drug repurposing) is an effective method not only
to reduce drug development time and costs but also to develop treatments for new disease including
those that are rare. In order to discover novel indications, potential target identification is a necessary
step. One widely used method to identify potential targets is through molecule docking. It requires no
prior information except structure inputs from both the drug and the target, and can identify potential
targets for a given drug, or identify potential drugs for a specific target. Though molecular docking is
popular for drug development and repurposing, challenges remain for the method. In order to improve
the prediction accuracy, optimizing the target conformation, considering the solvents and adding cobinders
to the system are possible solutions.
Keywords: Docking, Drug, Target, Target identification, Drug repurposing.
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