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3D原子对图谱在用于增强药物虚拟筛选的注意力模型中的应用。

Application of 3D atom pair map in an attention model for enhanced drug virtual screening.

作者信息

Ryu Gina, Kim Wankyu

机构信息

Department of Life Sciences, College of Natural Science, Ewha Womans University, Seoul, 03760, Republic of Korea.

KaiPharm, Seoul, 03759, Republic of Korea.

出版信息

J Cheminform. 2025 May 5;17(1):70. doi: 10.1186/s13321-025-01023-2.

DOI:10.1186/s13321-025-01023-2
PMID:40325489
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12054049/
Abstract

This study demonstrates the utility of a novel molecular representation, 3D APM and a deep learning model based on it for virtual screening, suggesting that many other prediction models would also benefit from adopting APM. An open-source script to generate 3D APM is available at https://github.com/rimeless/APM.

摘要

本研究证明了一种新型分子表示法——3D APM及其基于此的深度学习模型在虚拟筛选中的效用，这表明许多其他预测模型采用APM也将受益。可在https://github.com/rimeless/APM获取用于生成3D APM的开源脚本。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/a1c682d19792/13321_2025_1023_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/09a7dc95b71a/13321_2025_1023_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/a848768de73f/13321_2025_1023_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/eff0f6cca691/13321_2025_1023_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/728ec15c0085/13321_2025_1023_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/44acef1e847d/13321_2025_1023_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/cb8cb3bd2f66/13321_2025_1023_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/a1c682d19792/13321_2025_1023_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/09a7dc95b71a/13321_2025_1023_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/a848768de73f/13321_2025_1023_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/eff0f6cca691/13321_2025_1023_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/728ec15c0085/13321_2025_1023_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/44acef1e847d/13321_2025_1023_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/cb8cb3bd2f66/13321_2025_1023_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a458/12054049/a1c682d19792/13321_2025_1023_Fig7_HTML.jpg

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