title: Correlation between host-guest binding and host amplification in simulated dynamic combinatorial libraries.
abstract: We present a versatile computer model of diverse dynamic combinatorial libraries, and examine how molecular recognition between library members and a template can be used to amplify the best binders. The correlation between host-guest binding and amplification was examined for a set of 50 libraries with >300 components each over a wide range of template and building block concentrations. Depending on these concentrations correlations vary from poor (when using a large excess of template) to good (for very dilute libraries and/or substoichiometric template concentrations), highlighting the need to choose the experimental conditions for dynamic combinatorial libraries thoughtfully.
authors.affiliation: Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
authors.forename: Peter T
authors.initials: PT
authors.lastname: Corbett
authors.forename: Sijbren
authors.initials: S
authors.lastname: Otto
authors.forename: Jeremy K M
authors.initials: JK
authors.lastname: Sanders