Sentence examples for score molecules of from inspiring English sources

These two models are also openly accessible (http://molsync.com/ebola/) and can be uploaded into MMDS in order to score molecules of interest.

To score molecules, the sum of cross-correlations at lag zero is computed for corresponding vectors of the two molecules under consideration.

The best overall scoring molecules capable of inhibiting both YopE secretion and ATPases activity (7086, 7812 and 7832) were only moderately effective in preventing the morphological changes in infected HeLa cells (Table 6).

E-pharamcophore, vROCS, and glide SP docking were performed on Asinex datasets in a step by step process.To select the best scoring molecules from the database of Asinex we first screened the database using the e-pharmacophore matching at least 4 features out of five present in the Pharmacophore model.

The top 500 scoring molecules with a maximal distance of 4 Å between the reactive center of the HEI molecule and the zinc metal center were inspected visually.

The plugin allows specifying the reference ligand and the target database, defining all of the LiSiCA's options, loading previously completed projects and outputting a list of the highest scoring molecules that can be visualized in the PyMOL viewer.

Three of the highest scoring molecules that were not in the model training sets, quinacrine, pyronaridine and tilorone, were tested in vitro and had EC 50 values of 350, 420 and 230 nM, respectively.

Resulted top scoring molecules (10%) were subjected to next round of standard precision (SP) docking.

Ensemble-based virtual screening scores molecules with an area under the receiver operator characteristic curve of ~0.85-0.94 and with ~40-75% of all hits falling within the top 2% of scored molecules.

The equivalently poorest scored molecules (ignoring zero scored representatives) fall clearly outside the acceptable limits of most scoring functions (see Additional file 1: Figure S2) and were scored consequently.

Now the high scoring molecules incorporate only two atom types, namely O and C, as well as the majority of the remaining molecules in the data set.