采用最小二乘匹配和场匹配两种不同叠合规则,以sp3C+ ,sp3 O0-4 - 和sp3O2 - 3 种不同探针对喜树碱类化合物进行了比较分子力场分析法(CoMFA) 研究,并对CoMFA 中降低静电势的选项及偏最小二乘法(PLS) 分析中的比例调整方法选项的设置进行了比较.对所得较佳模型进行网格空间的系统平移获得了有更强预测能力的三维定量构效关系(3DQSAR) 模型,并成功地对检验组化合物作了活性预测.通过对模型的势场图分析,获得了该类化合物与受体相互作用的大量信息,为指导新的高活性化合物的设计提供了理论依据 Using the least squares matching and field matching two different overlapping rules, comparative molecular field analysis (CoMFA) studies were conducted on camptothecin compounds with sp3C+, sp3O0-4 -, and sp3O2 - 3 different probes. Comparing the options for lowering the electrostatic potential in the CoMFA and the setting of the proportional adjustment method in the partial least squares (PLS) analysis. The systematic shift of the resulting better model in the grid space yields a stronger prediction capability. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model was used to successfully predict the activity of compounds in the test group. Through the analysis of the potential field pattern of the model, a large amount of information about the interaction between the compound and the receptor was obtained. The design of highly active compounds provides a theoretical basis