Process / pipelineQuantitative structure-activity relationship
QSAR
定量构效关系（QSAR）建模利用统计学或机器学习模型，根据分子结构预测生物活性。QSAR由Hansch于1964年开创，将数值化的分子描述符与测得的生物活性相关联，从而能够预测未测试化合物的活性并进行合理的先导优化。
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来源
- Hansch, C. & Fujita, T. (1964). Rho-sigma-pi analysis. A method for the correlation of biological activity and chemical structure. Journal of the American Chemical Society, 86(8), 1616-1626. DOI: 10.1021/ja01062a035 ↗
- Tropsha, A., Gramatica, P., & Gombar, V. K. (2003). The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR & Combinatorial Science, 22(1), 69-77. DOI: 10.1002/qsar.200390007 ↗
- Veber, D. F., Johnson, S. R., Cheng, H. Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615-2623. DOI: 10.1021/jm020017n ↗
如何引用本页
ScholarGate. (2026, June 3). Quantitative Structure-Activity Relationship Modeling. ScholarGate. https://scholargate.app/zh/bioinformatics/qsar
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