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Chemometric modeling of core-electron binding energies
(Springer/plenum PublishersNew YorkEUA, 2006)
Generalized molecular descriptors derived from event-based discrete derivative
(Bentham Science Publishers B.V., 2016)
In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation of the molecular graph and the subsequent calculation of the ...
Predictive QSPR study of the dissociation constants of diverse pharmaceutical compounds
(Wiley Blackwell Publishing, Inc, 2010-11)
The objective of the article was to perform a predictive analysis, based on quantitative structure-property relationships, of the dissociation constants (pKa) of different medicinal compounds (e.g., salicylic acid, salbutamol, ...
Receptor-Dependent 4D-QSAR Analysis of Peptidemimetic Inhibitors of Trypanosoma cruzi Trypanothione Reductase with Receptor-Based Alignment
(2012)
Receptor-dependent four-dimensional quantitative structure–activity relationship (RD-4D-QSAR) studies were applied on a series of 21 peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) (Amino ...