Sentence examples for screening data sets from inspiring English sources

Applied to high-throughput screening data sets, this potency-directed SVM approach met or exceeded the recall performance of standard SVM ranking and led to a notable enrichment of highly potent hits in database selection sets.

The suitability of the applicability domain estimation is evaluated by comparing the model performance on the subsets of the screening data sets obtained by different thresholds for the applicability scores.

However, they give a hint of the descriptive power of the model for the training set, and the main results of this work on the screening data sets are obtained independently of this training set performance estimation.

The application of the AD threshold filter to the screening data sets often has a large impact on the distribution of ligands and decoys as well as on the number of compounds evaluated, and thus changes the probability of getting a certain result by chance.

Individuals were matched across breast and bowel cancer screening data sets using their NHS number.

From these databases, screening data sets (PubChem) and compound activity classes (BindingDB, ChEMBL) can be extracted.

The most interesting behavior on this screening data set shows the Marginalized Graph kernel (Figure 6).

For each screening data set, the rankings are further filtered using one of the three applicability score formulations.

For the screening evaluation, the learned model is used to rank the respective screening data set according to the learned property (i.e. pKi or pIC50).

The drug likeness of each scaffold was evaluated using the ratio of the hit rates in drug data set to that in the screening data set (a subset of the ZINC database containing 1.95 million entries) [21].

A virtual screening data set of l compounds can be represented as a set of l labeled fingerprints of compounds (x i, y i ), i = 1,..., l, x i = (xi1,..., x im ), x ij ∈ ℝ, y i ∈ {-1, +1}.