【摘要】 将遗传算法引入比较分子场分析方法中进行最佳构象的选择。通过遗传算法的优化 ,可以得到一组统计最优的三维构效关系模型。计算结果表明 ,通过遗传算法优化得到的最优模型要优于用传统比较分子场分析方法得到的模型 ;同时 ,从这个最优构象中我们可以确定这组化合物的活性构象。更多还原

【Abstract】 In this study, an automatic conformation selection procedure using genetic algorithm (GA) has applied in comparative molecular field analysis method (CoMFA). Using genetic algorithm, the 3D-QSAR model is optimized to an optimal one. From the calculation results, a group of QSAR models with high predictive ability can be obtained, which are superior than that one using conventional CoMFA; meanwhile, the active comformers for these compounds in dataset can be determined from the best model.更多还原