Sentence examples for of training compounds from inspiring English sources

Specially, VS can also be formulated as to learn a function f : Structure → Activity (R d  → R) based on a set of training compounds with known affinities for the target.

SVM showed comparable yield and reduced false hit rates in searching large compound libraries compared to the similarity-based and other machine-learning VS methods developed from the same set of training compounds and molecular descriptors.

Using a database of such affinity fingerprints, the authors were able to predict the binding potency of a novel compound for a specific protein target using a multivariate linear regression model, derived from the affinity fingerprints of a small set of training compounds.

Traditionally, regression model quality is evaluated using the root mean square error (RMSE) calculated as the root of the average of the residual sum of squares: RMSE = sqrt {frac{{mathop sum nolimits_{i = 1}^{n} left( {y_{i} - hat{y}_{i} } right)^{2} }}{n}} (4 where n is the number of training compounds, and (hat{y}_{i}) and (y_{i}) are the estimated and observed responses, respectively.

Indeed, computational quantum chemistry descriptors are able to account for the variation of the intramolecular interactions of the training compounds, which reflect their adaptive intermolecular interaction propensities.

Class Tc is calculated using the average of the top 5 nearest neighbours of the training compounds.

These results show that the kinase domain sequence similarities might not reflect the actual similarities between the pIC50 values of the training compounds.

Accordingly, the detailed and subtle local structure-toxicity relationships around the query compound can be captured, which might be otherwise overshadowed by the large amount of employed training compounds in global models.

We selected two compounds with distinct mechanisms to train our model and a test compound with a mechanism similar to one of the training compounds.

To attempt to hone in on the channels and specific binding sites that are necessary for the intoxicating properties of volatile solvents, researchers have shifted from using other drugs of abuse as training compounds for the use of the abused inhalant as the discriminative stimulus and then testing these animals with selective receptor agonists.

kern-0pt} {n_{TR} }}}}} (7 where (n_{EXT}) and (n_{TR}) are the numbers of test and training compounds, respectively, and (hat{y}_{i}) and (y_{i}) are the estimated and observed responses, respectively.