Sentence examples for compounds of the data from inspiring English sources

The data set was included because the authors' method provides visual structure-activity information on several compounds of the data set.

MD simulation (100 ns) on the docked complex of compound 28 (one of highly active compounds of the data set) assisted in the further exploration of the binding interactions.

A short tutorial showing the workflow to obtain the colorings of the two compounds of the Kazius data set is also available.

The early recognition problem is motivated by real-world VS experiments, where only the top ranked compounds of the complete data set are evaluated in biological assays.

Unfortunately, the author derives his information mainly from press releases and interviews and not from the primary literature, which leads him down a path towards some erroneous and not supported by the data conclusions as a result of the compound overhyping of the data at each step of reporting.

Nevertheless, constrained by the quality of the data [26], the number and nature of compounds in the data set [26], and more importantly the underlying limitation of molecular representations [27, 28], it is unavoidable to include inactive compounds in database screening based solely on the chemical similarity principle.

The results in the table show number of classified compounds with respect to the total number of compounds in each of the data sets.

If this observation is repeated for many pairs of compounds in the data set, then the overall similarity of the compound data set is low and the mean similarity of the data set is expected to be low.

Because of the NCI infrastructure for acquiring and testing interesting compounds, with the sources of compounds and the data, and having the infrastructure already set up to test large scale compounds and assays when the AIDS epidemic hit, the screening for anti-HIV compounds ended up in DTP.

While for the developed Williams plot on the selected descriptors for predicting the PIM2 inhibitory activity the majority of compounds from the data set are fallen within the AD, except two molecules: (compound 2) in training set exceeds the threshold, so, it is considered as an outlier compound.

As shown in the developed Williams plot on the selected descriptors for predicting the PIM1 inhibitory activity the majority of compounds from the data set are in this area, except one (compound 4) from training set exceeds the threshold and it is considered as an outlier compound.