【摘要】 用F统计结合偏最小二乘算法作为蚁群算法选择变量的目标函数,对非竞争性AMPA受体拮抗剂2,3-苯并二氮杂-4(硫)酮和1,2-酞嗪及异喹啉衍生物的定量构效关系进行了研究。所得的结果与多元线性回归、全变量偏最小二乘构效关系模型进行了比较,结果显示改进的蚁群优化算法可以得到更好的预测结果。指出了影响2,3-苯并二氮-4(硫)酮和1,2-酞嗪及异喹啉衍生物抑制活性的主要描述符,可以为合成高活性药物结构提供理论指导。更多还原

【Abstract】 Quantitative structure-activity relationship studies of a series of 2,3-benzodiazepin-4(sulfur) ketonerelated and 1,2-phthalazines and isoquinolines negative allosteric modulators of the AMPA receptor were investigated by the modified Ant by PLS based on F statistic.The results showed good statistics in regression and revealed high correlation between anticonvulsant activities.The results also pointed out the important descriptors which mainly including Area,PMI-X,Rotlbond,MolRef,S-ssCH2,S-dO,Jurs-SASA,Jurs-PNSA-1,Jurs-WPSA-1,JursRPCG,Jurs-RPCS,Shadow-XZfrac,I _ NH&arNH2,I _ mono7,8-O.The results also showed that the modified Ant algorithm was a useful tool for variable selection that needed few parameters to be adjusted and converged quickly toward the optimal position.更多还原