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. Author manuscript; available in PMC: 2016 Mar 1.
Published in final edited form as: Bioanalysis. 2015 May;7(8):939–955. doi: 10.4155/bio.15.1

Figure 3. Independent validation on 1492 newly measured compounds.

Figure 3

The plot on the left shows IVal compounds where there were 0–2 compounds in the model dataset with a matching bitkey. The plot on the right shows compounds with 3–27 model compounds with a matching bitkey. When there are at least three matching compounds present in model data, at least one of matching compound will always be present in the training set. MAE: Mean absolute error; R2: Square of Pearson’s correlation coefficient; SE: Standard error.