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Updated: Jun 14, 2025

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对于小分子pKa预测的ANI神经网络潜力

Ross James Urquhart1, Alexander van Teijlingen1, Tell Tuttle1

  • 1Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow, G1 1XL, UK. tell.tuttle@strath.ac.uk.

Physical chemistry chemical physics : PCCP
|September 5, 2024
PubMed
概括

本研究引入了一种快速计算方法,用于预测分子pKa值,结合神经网络潜力和热力学循环. 这种方法为传统的实验和计算技术提供了更快,更具成本效益的替代方案.

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