Sentence examples for molecular LogP values from inspiring English sources

Besides the prediction accuracy, the present method has the merit in practical applications because molecular LogP values can be computed straightforwardly from the simple potential energy functions without the need to calculate various molecular descriptors.

Assuming that LogP can be calculated from the difference between the solvation free energy of a molecule in water and that in 1-octanol, we propose a method for predicting the molecular LogP values based on the extended solvent-contact model.

One can observe a slight shift towards higher molecular weight and LogP values in the case of insecticides compared to fungicides and herbicides.

Descriptors included heats of formation, frontier molecular orbital energies, atomic charges, dipole moments, logP values, and molecular surface areas.

A number of methods are available to reliably predict logP values directly from molecular structure.

For non-peptide hormones, the data fields consist of their names, molecular weights and molecular formulae, IUPAC names, canonical and isomeric smile formulae, melting points, LogP values, water solubility, and their corresponding receptors etc. Various co-ordinate files such as PDB, SDF, and MOL files are available for download.

Based on calculated logP values and its having a lower molecular weight and fewer H-bond acceptors [ 45], MRS3558 would appear to be more 'drug-like' than IB-MECA.

Unlike most fragment based predictive models for logP, the MolFESD concept calculates logP values which depend on the area and shape of molecular surfaces and in turn, on the corresponding molecular conformations.

In this paper we demonstrate that logP values calculated on the basis of the molecular structure of a range of surface-tethered groups correlate well with cell spreading.

In Figure 3B the logP values have also been plotted versus logMW (molecular weight); in this case the R2 values (0.0534 and 0.183 for frog and pig, respectively) indicate that no correlation exists between the two variables.

Moreover, the logP values were dependent on logKow (the octanol-water partition coefficient) but independent of logMW (molecular weight).