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(QSAR)
Gareth Thomas
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2.4 Quantitative Structure-Activity
Relationships (QSAR)
The success of the SAR approach to drug
design depends not only on the knowledge and
experience of the design team but also on a
great deal of luck.
QSAR is an attempt to remove the element of
luck from drug design by establishing a
mathematical relationship in the form of an
equation between biological activity and
measurable physicochemical parameters that
represent properties such as lipophilicity,
shape and electron distribution, which have a
major influence on the drugs activity.
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These parameters are what are
currently thought to be a satisfactory
measure of the effect of these
properties on the activity of a compound.
They are normally defined so that they
are in the form of numbers that are
derived from practical data believed to
be related to the property that the
parameter represents.
Taft Swain-Luptont
constituent Constant (F &
constant (*) R)
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A negative value for x indicates that
the substituent is acting as an electron
donor group because Kx > K.
Conversely, a positive value for x.
shows that the substituent is acting as
an electron-withdrawing group because
K > Kx
Its value varies with the position of the
substituent in the molecule.
Log 1/C = k1 + k2 + k3 + k4