Sentence examples for range of descriptors from inspiring English sources
Studies aimed at selection and screening thus use a broad range of descriptors.
For the developmental toxicity model two compounds of the test set had descriptors out of the range of descriptors used for the training set.
Each molecule is described by 203 2D and 3D descriptors, which is the full range of descriptors available in the software MOE 2004.03 [5].
Progress in the analysis of large datasets can be made through the use of appropriate data mining techniques and the derivation of a broader range of descriptors relevant to receptor ligand binding.
A broader range of descriptors was later used by the same group to evaluate a library of ligands with a view to maximising their diversity, mapping ligand diversity in 2D- and 3D space [12].
For instance, some classical approaches suggested defining the domain of applicability by a) considering the range of descriptors values; b) enclosing the training space in a convex hull; c) calculating the distance of a query compound from a defined point within the model's descriptor space and d) estimating the Probability Density Function for the given data.
CDK Descriptors The Chemical Development Kit provides a range of descriptor calculators that produce numerical features.
Many methods employing machine learning techniques generate a wide-range of descriptors for each atomic site in the data set often including quantum chemical and electronic descriptors.
First, we performed a series of PCA analyses for the entire set of 172 ILs with the entire range of cation descriptors and anion descriptors (1462 for each ion), to find the most diversified distribution of ILs.
The frequency of use of the cough descriptors is shown in Table 2. Dry, productive and wheezy were the most popular descriptors but a range of different descriptors were chosen for each cough sound.
From Table 1, one can see that ChemDes covers a wide range of molecular descriptors and the 2-D descriptors make up most of them.
