Display options
Cite
Hay BP, Oliferenko AA, Uddin J, et al. Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers. J Am Chem Soc. 2005;127(48):17043-53doi: 10.1021/ja055169x.
Hay, B. P., Oliferenko, A. A., Uddin, J., Zhang, C., & Firman, T. K. (2005). Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers. Journal of the American Chemical Society, 127(48), 17043-53. https://doi.org/10.1021/ja055169x
Hay, Benjamin P, et al. "Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers." Journal of the American Chemical Society vol. 127,48 (2005): 17043-53. doi: https://doi.org/10.1021/ja055169x
Hay BP, Oliferenko AA, Uddin J, Zhang C, Firman TK. Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers. J Am Chem Soc. 2005 Dec 07;127(48):17043-53. doi: 10.1021/ja055169x. PMID: 16316251.
Copy Download .nbib Format: NLM
Share it on

J Am Chem Soc. 2005 Dec 07;127(48):17043-53. doi: 10.1021/ja055169x.

Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers.

Journal of the American Chemical Society

Benjamin P Hay, Alexander A Oliferenko, Jamal Uddin, Cungen Zhang, Timothy K Firman

Affiliations

  1. Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. [email protected]

PMID: 16316251 DOI: 10.1021/ja055169x

Abstract

This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided design software, is illustrated by application to cation hosts containing multiple aliphatic ether oxygen binding sites. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, GMMX, providing a tool for generating and screening millions of potential bidentate building block structures. Enhanced cation binding affinity can be achieved when highly organized building blocks are used to construct macrocyclic hosts.

Publication Types