Application of 3D atom pair map in an attention model for enhanced drug virtual screening
Abstract Machine learning and artificial intelligence (AI) are actively applied in drug discovery, such as virtual screening, wherein appropriate molecular representation is critical. Conventional compound representations have limited use because they cannot encode the 3D spatial arrangement of atom...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01023-2 |
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