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Stereo-Aware Extension of HOSE Codes.
1School of Computer Science and Informatics, De Montfort University, The Gateway LE1 9BH, Leicester, U.K.
ACS Omega
|August 29, 2019
Summary
We enhanced Hierarchically Ordered Spherical Environment (HOSE) codes with stereochemistry. This improves chemical shift predictions by distinguishing previously identical atoms, advancing chemoinformatics applications.
Area of Science:
- Chemoinformatics
- Computational Chemistry
- Nuclear Magnetic Resonance (NMR) Spectroscopy
Background:
- Molecular environment descriptions are crucial for chemoinformatics tasks like chemical shift prediction.
- Hierarchically Ordered Spherical Environment (HOSE) codes are widely used for this purpose.
Purpose of the Study:
- To extend traditional HOSE codes by incorporating stereochemistry information.
- To develop a method that differentiates atoms previously indistinguishable by standard HOSE codes.
Main Methods:
- Development of a novel method to augment HOSE codes with stereochemical details.
- Implementation of the enhanced HOSE code generation and application.
Main Results:
- The enhanced HOSE codes successfully distinguish between stereochemically different atoms.
- Demonstrated improved chemical shift prediction accuracy using the nmrshiftdb2 database.
Conclusions:
- The stereochemistry-enhanced HOSE codes offer a more refined molecular description.
- This advancement has significant implications for accurate chemical shift prediction and other chemoinformatics applications.
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