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QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
(Elsevier, 2015-02)
We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent ...
Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories
(American Chemical Society, 2011-04)
The selection of an optimal set of molecular descriptors from a much greater pool of such regression variables is a crucial step in the development of QSAR and QSPR models. The aim of this work is to further improve this ...
QSPR-Perturbation Models for the Prediction of B-Epitopes from Immune Epitope Database: A Potentially Valuable Route for Predicting “In Silico” New Optimal Peptide Sequences and/or Boundary Conditions for Vaccine Development
(Springer, 2016-12)
In the present study, three different physicochemical molecular properties for peptides were calculated using the program MARCH-INSIDE: atomic polarizability, partition coefficient, and polarity. These measures were used ...