Quantum simulation of preferred tautomeric state prediction
Abstract Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer databases, most likely due to the difficulty in exp...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-10-01
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| Series: | npj Quantum Information |
| Online Access: | https://doi.org/10.1038/s41534-023-00767-9 |