Sentence examples for between a query compound from inspiring English sources

A distance-based AD approach was employed to analyse the distances between a query compound to the nearest neighbour in the training data [75].

In this paper, we report on the first of these tools, called WENDI (Web Engine for Non-obvious Drug Informattemptshatoattempts to find non-obvious relationships between a query compound and scholarly publications, biological properties, genes and diseases using multiple information sources.

As an example, an important structural alert could be absent in a query compound.

If a query compound has a neighbor with a zero distance, its LD50 is directly estimated by that neighbor.

To evaluate a query compound, we compute the cumulative probability (P(X le x)) of its distance D(c), which resembles the probability that a randomly selected training distance is less than or equal to the query compound distance.

Straightforward applications of the concept of chemical similarity (28), they search the BindingDB dataset for compounds similar to a query compound, and suggest the targets of these compounds as potential targets of the query compound.

Given a query compound, Meta searches for a molecular fragment in the compound that is recognized by a specific enzyme and transforms it into a product fragment.

Given a query compound, PROXIMAL applies a select set of transformations from the look-up tables at one or more matching sites, or reaction centers, of the query compound.

Specifically, a query compound can be input (i) in the MDL mol file format, (ii) the SMILES representation, or (iii) by the KEGG compound identifier.

The 4D FAPOA entails an optimal assignment step to compute a final similarity value based on the atom-pair tree similarity matrix S. If the approach computes the similarity value between the query compound and a data set compound, the i-th row of S represents the atom-pair tree with the i-th atom of the query compound as root node.

For example, progressive optimization can be applied to similarity searches that involve time-consuming computation of the similarity values between the query compound and compounds in the databases.