Expert Opin Drug Discov. 2013 Mar;8(3):245-61. doi: 10.1517/17460441.2013.761204. Epub 2013 Jan 21.
Virtual screening (VS) has emerged as an important tool in identifying bioactive compounds through computational means, by employing knowledge about the protein target or known bioactive ligands. VS has appeared as an adaptive response to the massive throughput synthesis and screening paradigm as necessity has forced the computational chemistry community to develop tools that screen against any given target and/or property millions or perhaps billions of molecules in short period of time.
This editorial review attempts to catalog most commonly exercised VS methods, available databases for screening, advantages of VS methods along with pitfalls and technical traps with the aim to make VS as one of the most effective tools in drug discovery process. Finally, several case studies are cited where the VS technology has been applied successfully.
In recent times, many successful examples have been demonstrated in the field of computer-aided VS with the objective of increasing the probability of finding novel hit and lead compounds in terms of cost-effectiveness and commitment in time and material. Despite the inherent limitations, VS is still the best option now available to explore a large chemical space.
虚拟筛选 (VS) 已成为通过计算手段识别生物活性化合物的重要工具，利用了对蛋白质靶标或已知生物活性配体的了解。VS 作为对大规模高通量合成和筛选范式的适应性反应出现，因为必要性迫使计算化学界开发出能够针对任何给定目标和/或属性筛选数百万甚至数十亿分子的工具，以在短时间内完成筛选。
本社论综述试图列出最常使用的 VS 方法、可用于筛选的数据库、VS 方法的优点以及陷阱和技术陷阱，旨在使 VS 成为药物发现过程中最有效的工具之一。最后，引用了几个成功应用 VS 技术的案例研究。
在最近的一段时间里，计算机辅助 VS 领域已经有了许多成功的例子，目的是在成本效益和时间与材料投入方面提高发现新型命中和先导化合物的可能性。尽管存在固有的局限性，但 VS 仍然是探索大型化学空间的最佳选择。
