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Interpretable drug-target affinity prediction based on pre-trained models' output as embeddings and based on structure-aware cross-attention for feature fusion.

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Title: Interpretable drug-target affinity prediction based on pre-trained models' output as embeddings and based on structure-aware cross-attention for feature fusion.
Authors: Zheng F; College of Computer Science and Technology (College of Data Science), Taiyuan University of Technology, 209 University Street, Yuci District, Jinzhong, 030600, China., Zhao J; College of Computer Science and Technology (College of Data Science), Taiyuan University of Technology, 209 University Street, Yuci District, Jinzhong, 030600, China. zhaojuanjuan@tyut.edu.cn.; School of Software, Taiyuan University of Technology, 209 University Street, Yuci District, Jinzhong, 030600, China. zhaojuanjuan@tyut.edu.cn., Yuan Z; College of Computer Science and Technology (College of Data Science), Taiyuan University of Technology, 209 University Street, Yuci District, Jinzhong, 030600, China., Gao Y; College of Computer Science and Technology (College of Data Science), Taiyuan University of Technology, 209 University Street, Yuci District, Jinzhong, 030600, China., Li Y; Department of Nephrology, The Fifth Hospital of Shanxi Medical University, No. 29 Shuangtasi Street, Taiyuan, 030001, China.; Academy of Microbial Ecology, Shanxi Medical University, No. 56, Xinjian South Road, Yingze District Ct, Taiyuan, 030001, China., Li Y; Shanxi Provincial Key Laboratory of Kidney Disease, The Fifth Hospital of Shanxi Medical University, No. 29 Shuangtasi Street, Taiyuan, 030001, China., Geng Y; Clinical Laboratory, The Fifth Hospital of Shanxi Medical University, No. 29 Shuangtasi Street, Taiyuan, 030001, China., Qiang Y; School of Software, North University of China, No. 319, Lane 3, Xueyuan Road, Taiyuan, 030051, Shanxi, China.
Source: Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3537-3554. Date of Electronic Publication: 2025 Apr 25.
Publication Type: Journal Article
Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE
Database: MEDLINE Ultimate
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ISSN:1573-501X
DOI:10.1007/s11030-025-11194-7