Luo Heng, Mattes William, Mendrick Donna L, Hong Huixiao
National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Rd, Jefferson, AR 72079, USA..
Curr Top Med Chem. 2016;16(30):3636-3645. doi: 10.2174/1568026616666160530181149.
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.
将现有药物用于新适应症（药物重新利用）是一种有效的方法，不仅可以缩短药物开发时间和成本，还可以开发针对包括罕见疾病在内的新疾病的治疗方法。为了发现新的适应症，识别潜在靶点是必要的一步。一种广泛使用的识别潜在靶点的方法是通过分子对接。它除了需要药物和靶点的结构输入外，不需要任何先验信息，并且可以识别给定药物的潜在靶点，或者识别特定靶点的潜在药物。尽管分子对接在药物开发和重新利用中很受欢迎，但该方法仍然存在挑战。为了提高预测准确性，优化靶点构象、考虑溶剂以及向系统中添加共结合剂是可能的解决方案。
