Correlation between host-guest binding and host amplification in simulated dynamic combinatorial libraries |
| |
Authors: | Corbett Peter T Otto Sijbren Sanders Jeremy K M |
| |
Affiliation: | Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. |
| |
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. |
| |
Keywords: | combinatorial chemisty computer simulations host–guest systems templated synthesis thermodynamics |
本文献已被 PubMed 等数据库收录! |