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Compounds with asterisk in Additional file 1: Table S1 were selected as test set comprising of 24% of the total reaction data.
The original data set (comprising of 20 data points) was divided into three subsets training (12 data points), validation (4 data points) and test sets (4 data points).
Principal component analysis (PCA) is a useful statistical tool for identifying patterns in a data set comprising of numerous parameters each with wide data range.
For image set matching problem, an image set comprising of m images, with each image having D pixels, can be represented as a point on G m, D).
The MCS set comprising of 26 MCS levels[16] (for K = 1152) which are designed for a target packet error rate of 10−2.
Despite significant data spread, the agreement can be qualified as reasonable for a data set comprising of 149 satellite passes over the Northern Hemisphere at high latitudes.
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The final data set comprised of 546 organic molecules and a set of 201 descriptors.
The data set comprised of 15 breast cancer patients who underwent three dynamic FLT PET scans.
These structures were removed to yield the final data set comprised of 2,418 records.
The third and final PCM set comprised of 1060 HIV protease mutants and 9 clinical protease inhibitors (PIs) [7].
The majority (70%) of the observations were selected at random and set aside as a validation set comprised of 1158 positives and 8180 negatives.
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