中医肿瘤学杂志2026，Vol.8Issue(2)：104-112,9.DOI:10.19811/j.cnki.ISSN2096-6628.2026.03.014
基于传统药性理论的抗肿瘤中药预测潜力探索研究
Exploratory Study on the Predictive Potential of Antitumor Traditional Chinese Medicines Based on Traditional Medicinal Property Theory
摘要
Abstract
Objective To evaluate the feasibility and upper information limit of machine learning models using traditional medicinal property features as input variables for predicting the antitumor activity of traditional Chinese medicine(TCM),and to identify core medicinal property features with high statistical contribution.Methods An annotated dataset of antitumor TCM was constructed by integrating information from Chinese Materia Medica,the SymMap database,and multi-platform literature searches.Five categories of features including four natures,five flavors,meridian tropism,toxicity,and efficacy were extracted and subjected to one-hot encoding.Within a nested cross-validation framework,eight models were trained and hyperparameter-optimized using Bayesian optimization algorithm with the treestructured parzen estimator(TPE).Generalization performance was further validated on an independent test set,and model interpretability was analyzed via the shapley additive explanations(SHAP)method.Results The mean area under the curve(AUC)values of the eight models ranged from 0.594 to 0.629.On the independent test set,the AUC of all models fell between 0.510 and 0.565.SHAP analysis revealed that"bitter flavor","liver meridian",and"pungent flavor"were the core medicinal property features that were robust across models.Conclusion Traditional medicinal property features exhibit a certain statistical predictive power for the antitumor activity of TCM,yet a distinct upper information limit exists.This study provides a methodological baseline and hypothetical reference for subsequent multimodal fusion research.关键词
抗肿瘤/中药药性/机器学习/沙普利加性解释Key words
antitumor/Chinese herbal property/machine learning/shapley additive explanations分类
医药卫生引用本文复制引用
胡馨雨,乔塬淏,谢虹亭,安宸,陈美池,薛鹏,朱世杰..基于传统药性理论的抗肿瘤中药预测潜力探索研究[J].中医肿瘤学杂志,2026,8(2):104-112,9.基金项目
国家自然科学基金面上项目(编号:8257153067) （编号:8257153067）
中国中医科学院望京医院高水平中医医院建设项目(编号:WJZJ-202305) （编号:WJZJ-202305）
中国中医科学院科技创新工程项目(编号:CI2026A03811)。 （编号:CI2026A03811）
