Sentence examples for using the molecular descriptor from inspiring English sources
We present a methodology for solving the inverse-quantitative structure activity relationship (QSAR) problem using the molecular descriptor called signature.
The MW, NRB, lipophilicity parameter (log P), HBA, HBD and Lipinski violations were calculated using the molecular descriptor calculator included in the QuSAR module of the MOE package [16].
In order to perform this analysis in metabolic networks, we used the molecular signature descriptor, a 2D representation of molecular graphs that provides a characterization of compounds and reactions in the network.
Molecules were described using the signature molecular descriptor [24], which is a 2D graph based on the signature of atoms in the molecule, where an atom signature is a representation of the atom's local environment in terms of neighboring atoms up to a specified distance (height).
Using the obtained molecular descriptors as variables, the correlation models of the predictable rate constants were developed by Multivariate linear regression (MLR) method.
The results from the molecular descriptor screening using the PLS method are shown in Fig. 2 and Additional file 1: Table S1.
The PaDEL-Descriptor program is used to calculate the molecular descriptors and fingerprints, while the Hcluster library is used to perform clustering tasks based on the descriptors and fingerprints.
The integral additive descriptors method was used to calculate the molecular descriptors of binary mixtures.
These SMILES strings are then used to compute the molecular descriptors which form the encoding of the molecular structure.
Herein, PLS is used to screen the molecular descriptors; that is, the method selects the most significant descriptors from all of the available descriptors according to the PLS fitting coefficients.
Optimization of the molecular descriptors used to encode chemical structures using oversampled data sets minimized noise by excluding less sensitive descriptors from training inputs to maximize the signal for mGluR5 and proved to be a crucial step for increasing enrichment for active compounds.
