Sentence examples for a database of compounds from inspiring English sources

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

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.

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

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

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.

Consider, for instance, a database of 10,000 compounds of which 1% are active compounds.

In a technical talk, Kana Shimizu (AIST) described a clever application of additive homomorphic encryption which allows a database of chemical compounds to be interrogated for the presence or absence of records similar to a query compound - without revealing the query itself.

Our results demonstrate that for different compounds with similar MOT, the likely toxicologic end point can be inferred from gene expression profiles using a database of model compounds as a training set.

A quantitative logBB model was developed from a database of 152 compounds with known logBB values which was assembled from the literature [21, 38, 54].