Correction to Efficiency of Stratification for Ensemble Docking using Reduced Ensembles

J Chem Inf Model. 2018 Sep 24;58(9):1915-1925. doi: 10.1021/acs.jcim.8b00314

A key quantity in our manuscript is the efficiency of stratification, the ratio of the variance of a statistical estimator based on stratified sampling compared to simple random sampling,

$$\eta =\frac{{\sigma }_{\mathit{strat}}^2[\overline{x}]}{{\sigma }_{\mathit{simple}}^2[\overline{x}]}.$$ (1)

When calculating our results, we actually computed the square root of η, which would be ratio of the standard deviations; this ratio of standard deviations is more numerically stable than the ratio of variances. To our embarassment, we continued to the use the symbol η to describe $\sqrt{\eta }$. All references to η on and after the second column of page 1921 should be considered to be $\sqrt{\eta }$, including the y-axis labels for Figures 3 to 7. This error also affects y-axis labels in Figures S2 to S6 of the Supporting Information, Table S1 of the Supporting Information, and the far right panel of the Table of Contents figure.

All of our discussion is unaffected, but results are not reproducible with the incorrectly-described formula. We apologize for this error.