Sentence examples for molecular descriptors defined from inspiring English sources

The analysis of molecular descriptors defined by Lipinski has shown that most of the compounds studied obey 'rule of five'.

The analysis of molecular descriptors defined by Lipinski have been shown that all of the sulfonamides studied obey 'Rule of 5'.

Molecular descriptors define the molecular structure and physicochemical properties of molecules by a single number.

The general sum-connectivity index is a molecular descriptor defined as (chi_{alpha}(X)=sum_{xyin E(X)}(d_{X}(x)+d_{X} y))^{alpha}), where (d_{X}(x)) denotes the degree of a vertex (xin X), and α is a real number.

In the next step, more than 1400 molecular descriptors were defined by DRAGON application server for each compound.

For example, the user can configure the software that generates the molecular descriptors and define the variables to use (e.g. selecting 2D or 3D PaDel descriptors) or configure the machine learning method (e.g. define the scaling of the molecular descriptors or the number of latent variables to use in the PLS models).

A molecular descriptor is defined as the "final result of a logical and mathematical procedure, which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment" [1].

The requirements are expressed by descriptors defined in standards.

Zero-dimensional (0-D) descriptors define features that can be viewed as not directly being shape dependent, such as molecular weight or vapor pressure.

These descriptors define the axes of a local appearance space.

As conclusive remarks, the obtained results (in particular, see Table 1) show that the spectrum of the information polynomial seems to contain useful information for defining special molecular descriptors.