Alternative Global Goodness Metrics and Sensitivity Analysis: Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods

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• 作者：Robert P. Sheridan
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2008
• 出版时间：February 2008
• 年：2008
• 卷：48
• 期：2
• 页码：426 - 433
• 全文大小：174K
• 年卷期：v.48,no.2(February 2008)
• ISSN：1549-960X

文摘

We introduce two ways of testing the robustness of conclusions from studies comparing virtual screeningmethods: alternative "global goodness" metrics and sensitivity analysis. While the robustness tests cannoteliminate all biases in virtual screening comparisons, they are useful as a "reality check" for any givenstudy. To illustrate this, we apply them to a set of enrichments published in McGaughey et al. (J. Chem. Inf.Model. 2007, 47, 1504-1519) where 11 target protein/ligand combinations are tested on 2D and 3D similaritymethods, plus docking. The major conclusions in that paper, for instance, that ligand-based methods arebetter than docking methods, hold up. However, some minor conclusions, such as Glide being the bestdocking method, do not.