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Quantitative Structure-Activity Relationships (QSAR)
is a technique used to establish correlations between
chemical structures and a given target property, such
as the affinity at a given receptor. QSAR represents
an important tool in drug design, allowing early
prediction of the biological activity of newly
designed molecules.
In this work, QSAR methods were applied to ligands
for the adenosine receptors, which possess many
therapeutic potentials. Two different approaches were
attempted: on one hand the rigorous observation of
QSAR guidelines provided by the Organisation for
Economic Co-operation and Development (OECD) in each
step of model development, on the other hand an
innovative and more dynamic method. In both cases,
attention was focused on the validation of the
obtained models, especially concerning their
goodness-of-fit, robustness, predictive ability and
applicability domain.
Due to the wide range of possible applications of
QSAR methods, this book is addressed not only to QSAR
modelers working in the medicinal chemistry field,
but to all modelers who desire to predict biological,
as well as toxicological, physico-chemical and many
other properties.
is a technique used to establish correlations between
chemical structures and a given target property, such
as the affinity at a given receptor. QSAR represents
an important tool in drug design, allowing early
prediction of the biological activity of newly
designed molecules.
In this work, QSAR methods were applied to ligands
for the adenosine receptors, which possess many
therapeutic potentials. Two different approaches were
attempted: on one hand the rigorous observation of
QSAR guidelines provided by the Organisation for
Economic Co-operation and Development (OECD) in each
step of model development, on the other hand an
innovative and more dynamic method. In both cases,
attention was focused on the validation of the
obtained models, especially concerning their
goodness-of-fit, robustness, predictive ability and
applicability domain.
Due to the wide range of possible applications of
QSAR methods, this book is addressed not only to QSAR
modelers working in the medicinal chemistry field,
but to all modelers who desire to predict biological,
as well as toxicological, physico-chemical and many
other properties.