title: Chemical similarity searches: when is complexity justified?
abstract: 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.
authors.affiliation: RY50S-100, Merck Research Laboratories, Rahway, NJ 06065, USA. sheridan@merck.com.
authors.forename: Robert P
authors.initials: RP
authors.lastname: Sheridan