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Application of InChI to curate, index, and query 3-D structures.
M D Prasanna1, Jiri Vondrasek, Alexander Wlodawer
1Biotechnology Division (831), NIST, Gaithersburg, Maryland 20899-8314, USA.
Proteins
|April 30, 2005
Summary
The HIV structural database (HIVSDB) now uses the IUPAC International Chemical Identifier (InChI) for efficient indexing and querying of HIV protease inhibitor structures. This improves data accessibility for technological and industrial applications.
Area of Science:
- Biochemistry
- Structural Biology
- Drug Discovery
Background:
- The HIV structural database (HIVSDB) is a vital resource for HIV protease structures.
- Efficiently managing and querying inhibitor data is essential for research and development.
- Current data management may lack optimal indexing for inhibitor compounds.
Purpose of the Study:
- To describe the application of the IUPAC International Chemical Identifier (InChI) within the HIV structural database (HIVSDB).
- To enhance the indexing, curation, and querying capabilities for HIV protease inhibitor structures.
- To facilitate technological and industrial applications through improved data accessibility.
Main Methods:
- Implementing the IUPAC International Chemical Identifier (InChI) for inhibitor structures.
- Developing new indexing and querying protocols for the HIV structural database (HIVSDB).
- Integrating crystallographic data and inhibitor information.
Main Results:
- The HIV structural database (HIVSDB) now incorporates InChI for improved data management.
- 248 datasets are available, including protein and inhibitor coordinates.
- Enhanced querying facilitates the use of inhibitor data for various applications.
Conclusions:
- The integration of InChI significantly improves the usability of the HIV structural database (HIVSDB).
- This advancement supports drug discovery and development efforts targeting HIV protease.
- The described methodology offers a scalable solution for chemical structure data management.
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