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Correlation between Host–Guest Binding and Host Amplification in Simulated Dynamic Combinatorial Libraries
Author(s) -
Corbett Peter T.,
Otto Sijbren,
Sanders Jeremy K. M.
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200400300
Subject(s) - host (biology) , block (permutation group theory) , computer science , set (abstract data type) , correlation , combinatorial chemistry , computational biology , biological system , biology , chemistry , mathematics , combinatorics , programming language , genetics , geometry
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.