Sentence examples for a database of compound from inspiring English sources

Five different conformer handling scenarios considered in this study, where the 3-D similarity "query" is the entity being compared to a "database" of compound conformers.

(A spectral library is a database of compounds classified according to the wavelength of the light they emit or absorb).

Using the lowest cost catalyst generated FPT hypothesis as a 3D query to search a database of compounds identified several other structurally novel analogs that exhibited the biological activity of the prototype.

A database of compounds from PubChem was constructed from the SMILES of the respective compounds.

ACPC and Shape-it screen a database of compounds read from a MOL2 file.

Combined with a scoring function, it can rank-order a database of compounds versus a query molecule.

Combined with a scoring function, the descriptor allows to rank-order a database of compounds versus a query molecule.

An alternative approach is to use a machine learning algorithm to virtually screen a database of compounds.

Here we present a database of compounds isolated specifically from South African plants and marine life, which we have developed as a useful resource for NP research.

A number of metrics have been used to quantify the similarity between a compound of interest and a database of compounds allowing the best database results to be selected as possible replacements for the candidate structure.

Given the large variations in the size of the active ligands in DUD-E, a smaller probe radius would be sufficient to effectively screen a database of compounds having a narrower distribution of molecular size.