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The boxplots show the correlation coefficients of the order of the chemotype discovery between the optimal assignment methods and DOCK as well as the MACCS keys.
The correlation coefficients between the optimal assignment methods and the MACCS keys are comparable to the coefficients in the previous experiment between two optimal assignment methods.
With increasing false positive rates this bias is reduced and the gap between the optimal assignment methods and the literature results is successively closed.
To further analyse the optimal assignment methods and their characteristic behaviour in chemspace, we conducted the same experiment and evaluated the correlation between the optimal assignment methods and DOCK or the MACCS keys.
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We need to choose not only the optimal segment for outboard train to start its trip and for inboard train to complete its trip, but also the optimal assignment between locomotive and carriage.
Thus, the weights in the optimal assignment step in the 4DFAP can be optimized with our approach.
The optimal assignment problem is one of the basic discrete optimization problems.
Here we will show that either agrees with the optimal assignment on its first assignments or has already achieved optimality on the th assignment.
This weakness is likely the result of the optimal assignment step and was already reported as a weak point of optimal assignment approaches [28].
When d=J, the algorithm becomes the exhaustive search that finds the optimal assignment.
The optimal assignment of programs is, however, beyond the scope of this paper.
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