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利用比较分子力场分析(CoMFA)法,研究训练集中的37个Chk2抑制剂2-芳香基苯并咪唑类化合物的生物活性,考察了互变异构对抑制剂活性的影响,建立了主成分为4的三维定量结构-活性关系模型。模型的交叉和非交叉验证回归系数(q~2、r~2)分别为0.660和0.908,是稳定性较高和预测能力较好的模型,立体场对活性的影响比静电场大。模型可用于指导设计新的Chk2抑制剂。
By using comparative molecular force field analysis (CoMFA) method, the bioactivity of 37 Chk2 inhibitors 2-arylbenzimidazoles in training set were studied. The effects of tautomerism on the activity of inhibitors were investigated. The main components Dimensional four-dimensional structure-activity relationship model. The regression coefficients (q ~ 2, r ~ 2) of the cross and non-cross validation of the model are 0.660 and 0.908 respectively, which are the models with higher stability and better predictive ability. The effect of stereo field on the activity is larger than that of the electrostatic field. The model can be used to guide the design of new Chk2 inhibitors.