Sentence examples for molecules were retrieved from inspiring English sources
However, using different fingerprints, different (active) molecules were retrieved, which suggests the use of orthogonal fingerprints individually in virtual screenings.
Total five molecules were retrieved with good docking scores and good binding interactions within the active site of WT and mutated ROS-1.
Additional molecules were retrieved from the Fragment-Like subset to enrich the training set in underrepresented types of bonds (based on atom types of the bond, atom types of neighbors and bond orders).
More than 5,000 small molecules were retrieved when searching these databases.
Inhibitory molecules were retrieved from PubChem database in 3D SDF format.
All relationships among the molecules were retrieved from the database, with this information being derived from PubMed abstracts by natural language processing technology.
Fourteen first line drugs active against Mtb from a review [53] were used to demonstrate that the molecules are retrieved first and that similar molecules are in the top positions (Table 2).
Sets of 25 searches using either the same reference structure and 25 different similarity measures (similarity fusion) or 25 different reference structures and the same similarity measure (group fusion) show that large numbers of unique molecules are retrieved by just a single search, but that the numbers of unique molecules decrease very rapidly as more searches are considered.
The skewed nature of the data in Figure 1 suggests that there may a power law relationship between the overlap and the number of searches, with a few observations (i.e., molecules being retrieved in the present context) occurring very frequently and the great majority occurring only once.
The task is to fit screening compounds into the binding site of the target, so that molecules are retrieved that are complementary to the protein cavity [10].
The probability that a molecule is retrieved given that it has already been retrieved s times is hence.
