Sentence examples for Random compound from inspiring English sources

However, the magnitude of this increase was comparable to those for the random compound pairs, meaning that employing multiple conformers per compound does not increase the separation between the NN-pairs and random compound pairs on average.

A list of 10,000 CIDs, used for construction of the 3-D similarity score distributions for the random compound pairs.

In each case, three to four times more hits were obtained from the focused compound set than from the random compound set.

A docking-based VS, as explained in the Methods section, was performed using both the kinase-focused compound set and the random compound set.

Note that the per-AID NN-pair CT score average for a given assay are found as much as 14 standard deviation units away from the corresponding average for the random compound pairs, reflecting that the average and standard deviation of the CT scores for the random compound pair are less than those of the ST or ComboT scores.

Interestingly, the best-conformer-pair approach also increased the average 3-D similarity scores for the non-inactive non-inactive (non-inactive non-inactiveay, by comparable amounon-inactive non-inactiveom compouNN pairs, although some assays showed a pronounced increase in the per-assay NN-pair 3-D similarity scores, compared to the average increase for the random compound pairs.

Using a database of 10 000 random compounds and known inhibitors for two popular benchmark systems (DHFR and TK), it is shown that the 'classical' approach, i.e., selecting a specific target conformation, which is kept rigid during the database screen, leads to rankings of high specificity but low diversity.

This idea is consistent with the small difference in 3-D scoresrity scores between the NN-pairs and random compound-compound pairs, as depicted in Figure 15.

As shown in Figure 15, the single-conformer approach does not result in a noticeable difference between the average 3-D similarities for the NN pair and those for the random compound-compound pair, with distributions that considerably overlap.

Figure 15 compares the overall average 3-D similarity scores for the random compound-compound pairs with the overall average μ μ XT)] values for the NN and NI pairs, computed in the present and previous studies [10].

This data set comprises 175,000 random compounds from ChemDB [29].