The resulting CoMFA and CoMSIA models by computer-aided drug design had a cross validated coeffiecient q~2 of 0.703 and 0.717 respectively, which showed strong predictive ability .

• 利用计算机辅助药物设计技术建立了具有较强预测能力的CoMFA和CoMSIA模型；其交叉相关系数q~2值分别为0.；703和0