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Secondly, the relative abundance of the topological classes in the PDB can directly affect the respective number of true positive hits in the top ranking fraction when searching for under-represented topologies.
Comparing AUAC – a figure of merit for the overall performance – and EF – a figure of merit for the early recognition – we could confirm the general improvement in separating binders from non-binders, and we could show that this improvement was particularly marked in the topmost ranking fraction.
The protocols we suggested, namely the MRC-score and the MRC-rank, statistically outperform the average single conformation run, and this is particularly true as far as the topmost ranking fraction is concerned.
Experimental tests can be limited to the topmost ranking fraction of the compounds where, if the predictions are correct, the majority of active molecules will have been placed.
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The mean accuracy of contact identification was plotted as a function of the top ranked number of predicted pairwise contacts or as a function of the top ranked fraction of protein length, L, number of predicted pairwise contacts.
10.7554/eLife.08932.004 Figure 2. Plots of the mean accuracy of contact identification by various methods of correlated mutation analysis as a function of the top ranked fraction of protein length, L, number of predicted pairwise contacts.
Ranking the fractions we found above, we get: 6/18, 12/18, 15/18.
Ranking order of fractions of R. hastatus roots for effective antitumor screening was found as MRR > BRR > ARR > CRR > ERR > HRR.
The Receiver Operating Characteristic (ROC) curve displaying the fraction of ranked actives (true positive rate) at a given fraction of ranked decoys (false positive rate) was plotted for each VS run.
Precision was the fraction of genes ranked within top k in the test data that were true known cancer genes; recall was the fraction of known breast cancer genes ranking within top k.
This showed that, in several cases, SRC-VLS was not only unable to rank known binders in the top scoring fraction but that these molecules ended up ranking lower than an average decoy.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com