三维原子对图在药物虚拟筛选注意模型中的应用

IF 7.1 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of Cheminformatics Pub Date : 2025-05-05 DOI:10.1186/s13321-025-01023-2

Gina Ryu, Wankyu Kim

引用次数: 0

摘要

这项研究展示了一种新的分子表征，3D APM和基于它的深度学习模型在虚拟筛选中的实用性，这表明许多其他预测模型也将受益于采用APM。生成3D APM的开源脚本可从https://github.com/rimeless/APM获得

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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来源期刊

Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS

CiteScore

14.10

自引率

7.00%

发文量

审稿时长

3 months

期刊介绍： Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.