药物-靶点相互作用预测中的方法、数据及软件的发展现状

    Development of Methods, Data and Software for Drug Target Interaction Prediction

    • 摘要: 识别药物-靶点相互作用一直是新药发现进程中的重要步骤。由于体外实验的高成本性,基于计算机的药物-靶点相互作用预测方法将大大缩小化学空间的搜索范围,加快药物发现的进程。本文将介绍与药物-靶点预测密切相关的数据库软件和用于药物-靶点相互作用预测的主要方法,进而对药物-靶点相互作用预测问题进行总结和讨论。

       

      Abstract: Identifying drug-target interaction is an important step in the discovery of new drugs. Because of the high cost of the experiment in vitro, the computer based predictive method of drug-target interaction will greatly reduce the scope of the chemical space and accelerate the process of drug discovery. This paper introduces the data and software that are closely related to the drug-target prediction and main methods of its in-silico prediction. Then, the problems of drug target interaction prediction are summarized and discussed.

       

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