中文摘要：

在新药发现过程中,虚拟筛选的应用可以富集活性化合物,降低筛选成本,提高药物筛选的可行性,因此已成为新药发现的重要方法。虚拟筛选与生物活性筛选的结合,可以优势互补,有效地促进新药的发现。本文介绍了非类药化合物排除、假阳性化合物排除、药效团搜索、分子对接计算以及分子相似性分析等几种方法在药物发现中的应用及其发展趋势,以期更好地应用虚拟筛选方法,促进新药的快速发现。

英文摘要：

In the process of new drug discovery, the application of virtual screening can enrich active compounds, reduce the cost of drug screening, and increase the feasibility of drug screening. Therefore virtual screening technology has become an important approach for new drug discovery. As virtual screening and bioactivity screening possess different advantages, their combination can effectively promote new drug discovery In the present paper, the application and the trend of removal of non-drug compounds, removal of false positive compounds, pharmacophore searching, molecular docking, and molecular similarity in the process of drug discovery are introduced in order to obtain more benefit from virtual screening strategy for new drug discovery.