HostDesigner, Version 3
Abstract
HostDesigner is a computer-aided molecular design code that enables the general application of de novo structure-based methods to problems in chemistry and material science. Its purpose is to identify organic molecules with 3D structures that match user-input specifications. To accomplish this, the code connects chemical fragments to build millions of potential molecules, evaluates the resulting structures based on geometric constraints, and outputs a rank-ordered list of candidates. Example applications include the design of metal ion sequestering agents for use in separations processes, molecules that form self-assembled nanoscale containers, and molecular building blocks for metal-organic frameworks.
- Authors:
- Publication Date:
- Research Org.:
- AMES Laboratory
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1232398
- Report Number(s):
- HOSTDESIGNER V.3; 003690MLTPL00
- DOE Contract Number:
- AC02-07CH11358
- Resource Type:
- Software
- Software Revision:
- 00
- Software Package Number:
- 003690
- Software Package Contents:
- Open Source software package available from Ames Laboratory at the following URL https://sourceforge.net/projects/hostdesigner/
- Software CPU:
- MLTPL
- Open Source:
- Yes
- Source Code Available:
- Yes
- Country of Publication:
- United States
Citation Formats
Hay, Benjamin, and McCann, Billy Wayne. HostDesigner, Version 3.
Computer software. https://www.osti.gov//servlets/purl/1232398. Vers. 00. USDOE. 18 Sep. 2015.
Web.
Hay, Benjamin, & McCann, Billy Wayne. (2015, September 18). HostDesigner, Version 3 (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1232398.
Hay, Benjamin, and McCann, Billy Wayne. HostDesigner, Version 3.
Computer software. Version 00. September 18, 2015. https://www.osti.gov//servlets/purl/1232398.
@misc{osti_1232398,
title = {HostDesigner, Version 3, Version 00},
author = {Hay, Benjamin and McCann, Billy Wayne},
abstractNote = {HostDesigner is a computer-aided molecular design code that enables the general application of de novo structure-based methods to problems in chemistry and material science. Its purpose is to identify organic molecules with 3D structures that match user-input specifications. To accomplish this, the code connects chemical fragments to build millions of potential molecules, evaluates the resulting structures based on geometric constraints, and outputs a rank-ordered list of candidates. Example applications include the design of metal ion sequestering agents for use in separations processes, molecules that form self-assembled nanoscale containers, and molecular building blocks for metal-organic frameworks.},
url = {https://www.osti.gov//servlets/purl/1232398},
doi = {},
url = {https://www.osti.gov/biblio/1232398},
year = {Fri Sep 18 00:00:00 EDT 2015},
month = {Fri Sep 18 00:00:00 EDT 2015},
note =
}
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