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Scientific contribution <p>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 <a href="https://github.com/rimeless/APM">https://github.com/rimeless/APM</a></p>

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

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年5月5日

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  • Gina Ryu,
  • Wankyu Kim

摘要

Scientific contribution

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