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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 ...
The Importance of the QSAR-QSPR Methodology to the Theoretical Study of Pesticides
(Nova Science Publishers, 2013-04)
In this paper, we reviewed various interesting applications of the Quantitative Structure-Activity/Property Relationships (QSAR-QSPR) Theory in pesticide research, with special emphasis on studies developed during the last ...
Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories
(Elsevier Science, 2015-03)
The selection of an optimal set of molecular descriptors from a much larger collection of such regression variables is a vital step in the elaboration of most QSAR and QSPR models. The aim of this work is to continue ...
QSAR Applications on Polycyclic Aromatic Hydrocarbons and some derivatives
(Bentham Science Publishers, 2013-12)
Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some ...
Methodologies QSAR/QSPR/QSTR: Current state and perspectives
(Nova Science Publishers, Inc., 2008-08)
The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity ...
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 ...