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To demonstrate how chemical structure variation relates to variation in staining patterns, we identified two subsets of compounds in the styryl library – one consisting of compounds that have similar structures relative to reference probe (Figure 6), and one consisting of compounds that have dissimilar structures relative to reference probe (Figure 7).
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Seven subsets of compounds with increasing MW were collected from ChEMBL release 14 and organized into K i and IC 50 value-based subsets, as reported in Table 5.
Two subsets of twin compounds have been synthesized (Figure 4).
The data set consisted of 48 compounds was divided into two subsets of training and test set, randomly.
Differences between the two subsets of the sample were assessed.
Furthermore, a 5-fold external CV analysis was performed for the original ZEBET data set: the data set was randomly split into five equal-size subsets of compounds and five independent sets of calculations were conducted each time using 80% of the whole data set as a modeling set and the remaining 20% compounds as a test set.
The dataset was randomly split into five equal-size subsets of compounds and the modeling procedure was repeated five times, using each subset as a test set and the remaining four subsets as training set, as detailed in "Materials and Methods".
In this study twelve subsets of DUD with 704 active compounds and 25,828 decoys were used as shown in Table 5.
We performed the following 5-fold cross-validation. 1) Compound-compound pairs in the gold standard data were split into five subsets of roughly equal sizes.
In the pair-wise cross-validation we perform the following procedure: 1) We randomly split compound-protein pairs in the gold standard set into five subsets of roughly equal sizes, and take each subset in turn as a test set.
(i) We randomly split compound compound pairs in the gold standard data into five subsets of roughly equal sizes.
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