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Updated: Sep 19, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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通过基于物理的几次射击学习改进了药物蛋白相互作用的预测

Keqiong Zhang1, Zhiran Fan2,3, Qilong Wu1

  • 1School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei 430074, P. R. China.

Journal of chemical information and modeling
|June 17, 2025
PubMed
概括

通过准确预测药物与蛋白质的相互作用,即便数据有限,DrugBaiter也改善了药物发现. 这种可解释的机器学习模型增强了针对新目标的药物查.

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Protein-drug binding refers to the interaction between drugs and proteins within the body. This binding process can occur intracellularly, involving drug interactions with enzymes or receptors within cells, or extracellularly, involving plasma proteins in the blood.
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Physiological and compartmental models are valuable tools used in studying biological systems. These models rely on differential equations to maintain mass balance within the system, ensuring an accurate representation of the dynamic processes at play.
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