Sentence examples for molecular structural descriptors from inspiring English sources

The structural characteristics of compounds were described wholly by a large amount of molecular structural descriptors calculated by DRAGON.

The IFCA IA model calculated two weight coefficients from the molecular structural descriptors, which weigh the relation between concentration addition (CA) and independent action (IA) through the fuzzy membership functions.

From the DFT calculations and structural analyses, of the forty-three molecular descriptors, 25 are quantum chemical descriptors, whereas the remaining are molecular structural descriptors, such as the number of atoms and the number of valence electrons.

Molecular structural descriptors were computed, selected, and employed to characterize the interactions, and finally we constructed QSAR models.

Based on the mechanism of action, molecular structural descriptors were computed, selected, and employed to characterize the interactions, and finally a QSAR model was constructed.

The identification of molecular and structural descriptors, as well as studies of molecular docking on the SCP-2 protein, provide insight on the mechanism of action of the active molecules, and the information can be used for the design of new structures for synthesis as potential new larvicidal agents.

The docking studies were able to show that molecular and structural descriptors provide evidence of SCP-2 as a possible biological target, an important protein in cholesterol and fatty acid catabolism, which cleaves the 3-oxoacyl-CoAs of methyl-branched fatty acid and bile acid intermediates.

The identification of molecular and structural descriptors provide insight into the mechanisms of action of the active molecules, and all this information can be used for the design of new structures that could be synthetized as potential new antimycobacterial agents.

The identification of molecular and structural descriptors provide insight into the mechanisms of action of the active molecules; the information provided can be used for the design of new chemical structures, that could be synthetized as potential new antimycobacterial agents.

In both organometallic catalysis and organic, drug-like chemical space, several attempts have been made to increase diversity by combining automated molecular assembly with structural descriptors.

However, a disadvantage of using molecular surface areas as structural descriptors is that the molecular geometry has to be well known (Sabljic et al., 1989) and, indeed, bad correlations were found between the Kfs of eight organotin (organometallic species) and the TSA (r = 0.095; Table S7; Sun et al., 1996).