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Host–Guest Binding Constants Can Be Estimated Directly from the Product Distributions of Dynamic Combinatorial Libraries^†

R. Frederick Ludlow

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

These authors contributed equally.

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Jingyuan Liu,

Jingyuan Liu

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

These authors contributed equally.

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Hongxia Li Dr.,

Hongxia Li Dr.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Sarah L. Roberts Dr.,

Sarah L. Roberts Dr.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Jeremy K. M. Sanders Prof.,

Jeremy K. M. Sanders Prof.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Sijbren Otto Dr.,

Sijbren Otto Dr.

[email protected]

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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R. Frederick Ludlow,

R. Frederick Ludlow

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

These authors contributed equally.

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Jingyuan Liu,

Jingyuan Liu

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

These authors contributed equally.

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Hongxia Li Dr.,

Hongxia Li Dr.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Sarah L. Roberts Dr.,

Sarah L. Roberts Dr.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Jeremy K. M. Sanders Prof.,

Jeremy K. M. Sanders Prof.

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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Sijbren Otto Dr.,

Sijbren Otto Dr.

[email protected]

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, Fax: (+44) 1223-336-017 http://www.ch.cam.ac.uk/staff/so.html

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First published: 13 July 2007

https://doi.org/10.1002/ange.200700292

Citations: 14

^†

We are grateful to Peter Corbett for advice on software development and to the EPSRC, BBSRC, and the Royal Society for financial support.

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Graphical Abstract

Wie man eine Bibliothek liest, ohne die Bücher zu öffnen: Die meisten Wirt-Gast-Bindungsaffinitäten können sogar in Bibliotheken mit mehr als 30 Elementen direkt aus der Verteilung der Bibliotheksprodukte erhalten werden, wenn eine numerische Anpassungsprozedur genutzt wird. Bei diesem Verfahren müssen weder einzelne Bibliothekselemente isoliert noch Bindungskonstanten gemessen werden.

Supporting Information

References

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4We assumed that extinction coefficients were equal per monomer and that all material was present either as dimer, trimer, or tetramer. The concentration of each oligomer was deduced from its HPLC integration as a fraction of the total.
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5DCLSim simulates the distribution of oligomers in the absence or presence of a template. The concentration of all oligomers in the untemplated library is simulated on the basis of the individual formation constants K_f. The product distribution of the templated library is obtained by using the template-binding constants for each oligomer as an input.
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7We used the implementation of these algorithms from the scientific python package: E. Jones, T. Oliphant, P. Peterson, et al., SciPy: Open source scientific tools for Python, 2001-, http://www.scipy.org/.
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8The values were drawn from a normal distribution of log(K) with a mean value of 3 and a standard deviation of 1. Repeating the simulations with a mean value of 4 and standard deviation of 1.3 gave essentially identical results (see the Supporting Information).
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9For any individual library, the lowest detectable concentration was set as 0.1 % of the concentration of the most abundant library member. Any values below this were treated as unknown. To each observed concentration, a random number was added, which was drawn from a normal distribution (mean=0; standard deviation=10 % of the observed concentration). Repeating the simulations with an increased 20 % experimental error gave essentially identical results (see the Supporting Information).
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10Libraries were simulated by using a constant total building-block concentration of 3 mM. The building-block ratio was varied (1:1:1, 1:1:3, 1:3:1, and 3:1:1) as was the template concentration (0, 1.0, and 10 mM for each building-block ratio), giving 12 unique experimental conditions.
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Volume119, Issue30

July 23, 2007

Pages 5864-5866

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Host–Guest Binding Constants Can Be Estimated Directly from the Product Distributions of Dynamic Combinatorial Libraries^†

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Host–Guest Binding Constants Can Be Estimated Directly from the Product Distributions of Dynamic Combinatorial Libraries†

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Host–Guest Binding Constants Can Be Estimated Directly from the Product Distributions of Dynamic Combinatorial Libraries^†