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寻找α_1-肾上腺素受体拮抗剂化学结构与生物活性之间的关系,为设计新的α_1-受体拮抗剂提供理论依据,对28个N-取代-4-取代苯基哌嗪-1-乙酰胺类α_1-受体拮抗剂,以自组织分子场分析法进行了三维定量构效关系研究。结果表明,最优SOMFA 模型得到交叉验证相关系数q~2为0.733,回归系数r~2为0.740,建立的3D-QSAR 模型应有一定的活性预测能力。
Looking for the relationship between the chemical structure and bioactivity of α 1 -adrenoceptor antagonists, providing a theoretical basis for the design of new α 1 -receptor antagonists, 28 N-substituted-4-substituted phenylpiperazine-1- Acetamide α_1-receptor antagonist, self-organized molecular field analysis of three-dimensional quantitative structure-activity relationship. The results show that the correlation coefficient q ~ 2 of cross validation for the optimal SOMFA model is 0.733, and the regression coefficient r ~ 2 is 0.740. The established 3D-QSAR model should have some capability of predicting the activity.