AI Article Synopsis
- Analytic formulae were developed to estimate errors in two virtual screening metrics: enrichment factor and area under the ROC curve.
- These estimates were compared with bootstrapping methods, showing strong agreement for the ROC curve and moderate agreement for the enrichment factor.
- The analytic formulas are easier to compute, relying only on the counts of active and inactive compounds and the metric values, while bootstrapping requires individual compound scores.
Article Abstract
Analytic formulae are used to estimate the error for two virtual screening metrics, enrichment factor and area under the ROC curve. These analytic error estimates are then compared to bootstrapping error estimates, and shown to have excellent agreement with respect to area under the ROC curve and good agreement with respect to enrichment factor. The major advantage of the analytic formulae is that they are trivial to calculate and depend only on the number of actives and inactives and the measured value of the metric, information commonly reported in papers. In contrast to this, the bootstrapping method requires the individual compound scores. Methods for converting the error, which is calculated as a variance, into more familiar error bars are also discussed.
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| http://dx.doi.org/10.1007/s10822-015-9861-4 | DOI Listing |
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