Scientific Publications by FDA Staff

Curr Top Med Chem 2016 May 30 [Epub ahead of print]

Molecular docking for identification of potential targets for drug repurposing.

Luo H, Mattes W, Mendrick DL, Hong H

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 co-binders to the system are possible solutions.