Sentence examples for by performing substructure analysis from inspiring English sources

Following extraction, the most frequent and common heterocycles between A1, A2A receptor ligands and PDE10A inhibitors were found by performing substructure analysis on each structure using the "Chemistry-> Analyze scaffolds" function in DataWarrior 4.2.2 [54.2.2

VLifeMDS command line version was integrated into the web application for performing substructure search.

Additionally we performed a substructure analysis [ 23] of deconvoluted mass spectra together with mass spectral library search.

We tested for hidden population substructure by performing a principal components analysis using EIGENSOFT (37).

Scientists reached this conclusion by performing a complex genetic analysis on more than 31,000 individuals.

These models being too costly for the early stages of design and optimization can be reduced by a substructure analysis or a mesh simplification of the components.

We have collected and curated a large corpus of 147 neutral losses and their associated substructures by performing a systematic Google Scholar search for mass spectral fragmentation analysis up to year 2012 (see Table S-1 in the Supporting Information for the details).

We investigated within-population substructure by performing PCA on each population individually.

Substructure analysis was performed on compounds having a favorable assessment by target prediction and docking (i.e. those compounds whose docking scores were below the threshold for all three targets).

Subsequently, substructure analysis was performed using DataWarrior 4.2.2, on the proposed A1R/A2AR PDE10A multi-target ligands predicted by both ligand-based and structure-based techniques (considering docking scores less than or equal to the threshold of the best F measure for each docking model).

In the next step docking and further substructure analysis were performed on compounds of the focused RECAP library, which were predicted as A1R/A2AR PDE10A multi-target ligands from the ligand-based side in the previous step.