COMPUTER AIDED DRUG DESIGN
(PT 810 B)
DIFFERENTIATE BETWEEN 2D & 3D QSAR
2D QSAR
Vs
.
3D QSAR

2D QSAR 3D QSAR
1.2D QSAR is a powerful tool for explaining
the relationship between chemical structure
of the investigational compound &
experimental observation.
1.3D QSAR refer to the application of force
field calculation requiring three dimensional
structure of a given set of molecule.
2. 2D QSAR not deal with the three
dimensional shape of the molecular
compound.
2. 3D QSAR was named Comparative
Molecular Field Analysis (COMFA) as it
examined the steric field (shape of molecule)
& electrostatic field in three dimensional
manner.
3. The effect of the substituent change in
molecular frame work is quantified by the
use of various techniques.
3.The effect of confirmation change of
receptor binding is taken into account but
complementary gap partitioned in the
receptor is not taken into account.
4.This method doesn't consider molecular
interaction with receptor active site.
4.This method consider molecular
interaction with receptor active site.
5.This method doesn't take conformational
change of the drug effect into account.
5.This method takes conformational change
of the drug effect into account.

2D QSAR 3D QSAR
6.Different method of 2D QSAR are hansch
analysis, free Wilson analysis etc.
6.Different method of 3D QSAR are Ligand
based 3D QSAR, receptor based 3D QSAR,
linear & nonlinear 3D QSAR.
7.This method doesn't require a no of
chemical compound to be synthesized &
their pharmacological activity to be
predicted.
7.In 3D QSAR, the library is a needed not to
be synthesized & not predict the
pharmacological activity for prediction of
drug molecule.
8. 2D QSAR not able to provide a no. of
good effective marketable drug
compounds rather than 3D QSAR.
8. 3D QSAR is able to provide a no. of good
effective marketable drug compound more
than 2D QSAR.
9. Comparatively less time consuming
procedure than normal traditional drug
design.
9. Less time consuming procedure than 2D
QSAR.