For compounds in the high- and low-confidence data sets, the average degree of compound promiscuity was determined over the years, as reported in Figure 2. Early on, compounds from both data sets were mostly associated with single-target activities (corresponding to a promiscuity degree of 1).
One might anticipate that the degree of compound promiscuity would be particularly high in screening assays (even if frequent hitters and other non-specific compounds are excluded).
Compared to a distance measure based on either the correlation or minimal degree, this compound distance compensates for biased results due to, for example, very high profile correlations or missing pieces of prior knowledge.
It was found that aromatic and hydrogen donor compounds increased the onset ratio by a slight to moderate degree, heteroatom compounds increased the onset ratio by a moderate degree, whereas surfactants increased the onset ratio by the highest degree.
But while their ability to convey degrees or compound school curriculums remains yet to be determined, it also means virtually all are currently available free of charge.
Pharmacological dose response studies correlate the degree of compound-induced inhibition of protein function with cellular responses.
In this study, we also tested if and to what degree other compounds affect the responsivity to MCYST-LR in the mass spectrometry measurement.
Each plate included wells for 1% DMSO and 0.1% SDS, which served as the respective 0% and 100% growth inhibition controls for calculating the degree of compound-induced growth inhibition (Supplementary Figure S1).
The parameter values having highest impact on the pathway inference accuracy are in this order: compound degree weight and inflated compound degree weight outperform unit weight, directed network outperforms undirected network, kWalks supersedes hybrid approaches and three kWalk iterations are better than a single run.
With the exception of the K i subset of the ion channel family, promiscuity degrees for compounds active against these target families were similar to those reported in Table 1.
