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These datasets provide a tool for Maximum Unbiased Validation (MUV) of virtual screening methods.
The maximum unbiased validation (MUV) data sets [24, 25] are based on PubChem [49] bioactivity data.
The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints.
We evaluated our approach on a toxicity data set, a chromosome aberration data set, and the maximum unbiased validation data sets.
We conducted evaluation experiments on 17 maximum unbiased validation (MUV) data sets, an Ames toxicity data set (Kazius), and a chromosome aberration (CA) data set.
It is important nevertheless to use an external and independent validation set to perform an unbiased validation of the selected model [8, 10, 52].
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Secondly, for unbiased model validation, it is crucial that the validation data set should not inform model development based on the training data set (a paradigm which would be have been violated had the categories been defined on the basis of pooled data).
If independent data are available, carry β ^ 1, β ^ 2, …, β ^ p from training data set and test on another independent data set is possible, allowing unbiased model validation to prevent over-fitting.
This two-stage method can dramatically reduce the variability of the conventional unbiased cross-validation bandwidth selector.
Our strategy is to determine mutual information of interactions using kernel density estimators based on an unbiased cross-validation [ 31- 33] estimation of kernel bandwidths and to analyze statistical dependencies of nodes by selecting a threshold obtained by applying the large deviation theory [ 18] employed by ARACNE [ 30].
Furthermore, we were able to show that LSC, a microscope-based cytometry technique, is a sophisticated tool for objective, unbiased, and quantitative validation of such biomarkers.
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