Virtual screening of chemical libraries
Virtual screening of chemical libraries
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DOI：
10.1038/nature03197
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发表时间：
2004-12-16
期刊：
影响因子：
64.8
通讯作者：
Shoichet, BK
中科院分区：
文献类型：
--
作者：
Shoichet, BK
虚拟筛选使用基于计算机的方法在生物结构的基础上发现新的配体。尽管该技术在 20 世纪 70 年代和 80 年代受到广泛赞誉，但此后一直难以实现其最初的承诺，药物发现仍然以经验筛选为主。最近在预测新配体及其受体结合结构方面取得的成功，以及与经验筛选相比更高的配体发现率，重新点燃了人们对虚拟筛选的兴趣，虚拟筛选目前广泛用于药物发现，尽管规模比经验筛选更有限。
Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening. Recent successes in predicting new ligands and their receptor-bound structures, and better rates of ligand discovery compared to empirical screening, have re-ignited interest in virtual screening, which is now widely used in drug discovery, albeit on a more limited scale than empirical screening.