HostDesigner, Version 3
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.
- Short Name / Acronym:
- HOSTDESIGNER V.3
- Project Type:
- Open Source, No Publicly Available Repository
- Site Accession Number:
- 5883
- Software Type:
- Scientific
- License(s):
- BSD 3-clause "New" or "Revised" License
- Research Organization:
- AMES Laboratory
- Sponsoring Organization:
- USDOEPrimary Award/Contract Number:AC02-07CH11358
- DOE Contract Number:
- AC02-07CH11358
- Code ID:
- 6353
- OSTI ID:
- code-6353
- Country of Origin:
- United States
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