RY50S-100, Merck Research Laboratories, Rahway, NJ 06065, USA.
Expert Opin Drug Discov. 2007 Apr;2(4):423-30. doi: 10.1517/17460441.2.4.423.
Chemical similarity is a very popular method for virtual screening. Similarity methods have been under development for decades and there is a tendency for the newer methods to be more complex (and more computationally expensive). One stated justification for adding complexity is that the methods are better able to 'lead-hop'. However, is this really true? I argue that only some types of complexity are useful in this regard.
化学相似性是虚拟筛选中非常流行的方法。相似性方法已经开发了几十年，并且新方法往往更复杂（计算成本也更高）。增加复杂性的一个公认理由是这些方法能够更好地“引导跳跃”。但是，这真的对吗？我认为只有某些类型的复杂性在这方面才是有用的。
