Sentence examples for molecular descriptors using from inspiring English sources

The bioassay datasets downloaded from PubChem were used to generate 179 2D molecular descriptors using PowerMV.

The curated chemical structures were used to calculate molecular descriptors using the free and open-source software PaDEL [96].

In particular, the researcher needs to select and combine different tools to accomplish these steps; for example, using RDKit [31] to calculate molecular descriptors, using libSVM [32] or scikit-learn [33] to establish a model, using ggplot2 [34] to plot or visualize the results.

Amino acids selected by the consensus scoring strategy, i.e. highly ranked amino acids, were physicochemically characterized by 1D, 2D, and internal coordinate dependent 3D (i3D) molecular descriptors using MOE [37] (see File S1).

Quantitative structure-regulatory activity relationship (QSAR) models calculate toxicity based on the physical characteristics of the structure of chemicals such as the molecular weight or the number of benzene rings (molecular descriptors) using mathematical algorithms [ 69].

The descriptions of the 44 molecular descriptors used for distribution analysis; Table S2.

The other novel aspect introduced with this method is the optimization of the set of molecular descriptors used as input to compute neighbour distances.

A summary of twenty two of the computed molecular descriptors used to assess the drug-likeness profiles of the isolated metabolites have been summarized in Table 2.

The performance of SVM is substantially improved against several other VS method based on the same datasets and molecular descriptors, suggesting that the VS performance of SVM is primarily due to SVM classification models rather than the molecular descriptors used.

Caution needs to be exercised about straightforward comparison of these results, which might be misleading because the outcome of VS strongly depends on the datasets and molecular descriptors used.

The molecular descriptors used to generate the QSPR models were used to characterize the ligand molecules and QSPR models were generated for predicting the elution conductivity of three test set proteins.