We investigated the application of consensus scoring using the freely available and open source structure-based virtual screening docking programs AutoDock Vina, smina and idock. These individual programs and several simple consensus scoring methods were tested for their ability to identify hits against 20 DUD-E benchmark targets using the AUC and EF1 metrics. We found that all of the consensus scoring methods, however normalized, fared worse, on average, than simply using the output from a single program, smina. Additionally, the effect of a significant increase in the run time of all three programs was tested to find if a longer run time yielded improved results. Our results indicated that a longer run time than the default had little impact on the performance of these three programs or on consensus scoring methods based on their output. Thus, we have found that using the smina program alone at default settings is the best approach for researchers that do not have access to a suite of commercial docking software packages.

我们研究了使用免费提供的基于开源结构的虚拟筛选对接程序AutoDock Vina，smina和idock进行共识评分的应用。测试了这些单独的程序和几种简单的共识评分方法，以使用AUC和EF1指标来识别针对20个DUD-E基准目标的点击量。我们发现，所有共识评分方法（无论已标准化）平均而言都比仅使用单个程序smina的输出要差。此外，还测试了所有三个程序的运行时间显着增加的效果，以确定更长的运行时间是否会产生更好的结果。我们的结果表明，比默认时间更长的运行时间对这三个程序的性能或基于其输出的共识评分方法几乎没有影响。从而，