Abstact —In this study, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and the self-organizing molecular field analysis (SOMFA) were performed on a series of novel adenosine derivatives. Significant correlation coefficients (CoMFA, q 2 = 0.560, r 2 = 0.940, F value = 71.850, and SEE = 0.097; CoMSIA, q 2 = 0.528, r 2 = 0.943, F value = 29.29 and SEE = 0.108; SOMFA, r 2 = 0.615, $$r_{{{\text{cv}}}}^{{\text{2}}}$$ = 0.577, F value = 60.797, and SEE = 0.226) were obtained, and the generated models were validated using test sets. By analyzing the corresponding contour maps in detail, new adenosine derivatives with potential efficacy were designed for synthesis in the future.

中文翻译：

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基于使用 CoMFA、CoMSIA 和 SOMFA 的 3D-QSAR 分析，作为抗血小板聚集抑制剂的新型腺苷衍生物的基本结构特征

摘要——在本研究中，对一系列新型腺苷衍生物进行了比较分子场分析 (CoMFA)、比较分子相似性指数分析 (CoMSIA) 和自组织分子场分析 (SOMFA)。显着相关系数（CoMFA，q 2 = 0.560，r 2 = 0.940，F 值 = 71.850，SEE = 0.097；CoMSIA，q 2 = 0.528，r 2 = 0.943，F 值 = 29.29 和 SEE1，SEE = 0.097）。 2 = 0.615, $$r_{{{\text{cv}}}}^{{\text{2}}}$$ = 0.577, F value = 60.797, and SEE = 0.226) 得到了生成的模型使用测试集进行验证。通过详细分析相应的等高线图，设计出具有潜在功效的新型腺苷衍生物，用于未来的合成。