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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Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	Gina Ryu, Wankyu Kim
Format:	Article
Language:	English
Published:	BMC 2025-05-01
Subjects:	Fingerprint Virtual screening Structure representation Deep learning Drug discovery
Online Access:	https://doi.org/10.1186/s13321-025-01023-2