Sentence examples for molecular sets from inspiring English sources

These physicochemical properties and the methods of calculation for the molecular sets are given in Additional file 1: Table S7.

It is thus necessary to evaluate the performance of the 3D N-linear algebraic MDs in QSAR modeling with different molecular sets.

The main focus will be on the introduction of new types ofvisualizations for molecular sets with respect to molecular similarity and molecularscaffolds.

General benchmarks are available for the ionization potential and electron affinities of molecular sets, and they indicate a mean absolute error of ~0.2 eV.

Therefore, Kaasbjerg and Flensberg have devised a novel methodology, where they introduced a semi-empirical model for simulating the properties of molecular SETs, including a renormalization of the molecular charge states due to the environment polarization [16].

Nevertheless, such contrasted correlations were further incorporated into the advanced statistical minimum paths principle, which selects the minimum hierarchy from Euclidean distances between all considered QSAR models for all combinations and considered molecular sets (i.e., school and validation).

Fig. 4 The geometry of the molecular SET environment of indigo (a) or Tyrian purple (b).

Besides the ligand-based CoMFA models, an alignment molecular set constructed by flexible molecular docking has been also studied.

However, this range should be adjusted because the distance distribution of a molecular set depends on the molecules belonging to the set.

Following the prescriptions in Ref. [24], we first compute the histogram of distances in the dissimilarity matrix of each molecular set, and detect the dissimilarity value ((D_{max})) corresponding to the peak value of the histogram.

Therefore, these could be used as a molecular set to identify the blastomeres from the 5- to 8-stage developmental embryos.