QSAR or QSPR

SUPRIYA VAVILAPALLI's picture
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#It stands for quantitative structural activity relationship (QSAR) or quantitative structural property relationship.
#It includes a relationship to quantify relationship between chemical structure and biological activity.
#The QSAR approach use parameters which have been assigned to the various chemical groups that can be used to modify the structure of the drug .
#The parameter is a measure of the potential contribution of its group to a particular property of the parent drug.
#In a typical procedure ,a series of related compounds are examined and the relevant parameters of their substituent group compared with the biological activity of the compounds and then by mathematical procedures ,the structure of the most promising derivatives are predicted.

For example, biological activity can be expressed quantitatively as in the concentration of a substance required to give a certain biological response. Additionally, when physicochemical properties or structures are expressed by numbers, one can form a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical expression can then be used to predict the biological response of other chemical structures.

APPLICATIONS OF QSAR:
1.
a)As an instrument for prediction
b)Estimation of physicochemical properties using substituent constants.
c)Reduction of the number of compounds to be synthesized.
d)faster detection of the most active compound.
e)Avoidance of synthesis of compound with some activity.

2)
a)As a diagnostic instrument
b)Information on possible types of interaction forces.
c)Information on the nature of the receptor.
d)Information on the mechanism of action.
e)detection of inactive compounds.

reference:
en.wikipedia.org/.../Quantitative_structure-activity_relationship
en.wikipedia.org/.../Quantitative_structure-activity_relationship
www.scienceinthebox.com/en_UK/safety/qsar_en.html

Dixon Thomas's picture

These are some of the good

5

These are some of the good points that the other professionals are womdering about pharmacy profession

Mr. Dixon Thomas, M. Pharm, M. S., RPh
http://www.pharmainfo.net/pharmacistdixon

SUPRIYA VAVILAPALLI's picture

tq sir

tq sir

SUPRIYA VAVILAPALLI

THE COGNITIVE MOLECULES

Zarrin Faria's picture

Dear.. The purpose of the

4

Dear..
The purpose of the blog would become more valuable if yopu could explain the concept of QSAR.
Regards,
Faria Zarrin
Team: BLOGBUSTERS

SUPRIYA VAVILAPALLI's picture

i too thought of but thats

i too thought of but thats voluminous so i would present u atleast the mechanisms behind it.............

SUPRIYA VAVILAPALLI

THE COGNITIVE MOLECULES

Satish Singh Kadian's picture

good

3

Its quite good
satish

SUPRIYA VAVILAPALLI's picture

tq

tq

SUPRIYA VAVILAPALLI

THE COGNITIVE MOLECULES

Soumik Choudhury's picture

A few points about QSAR and QSPR

3

Firstly I would like to thank you for posting this very fine topic in the blog. It is really good to see that the U.G. students like you are taking interest in this things ......... in our times, we prefer to left the topic as we thought its something very tuogh and difficuilt.

However,

to define correctly and precisely parameter is a physical or chemical or structural or biological property of a molecule which can be expressed numerically. like simple structural properties, for example, Number of Benzene like rings, Number of Hydrogen bond Doners/Acceptors etc. can serve as a parameter too. The basic thing thing is any property of the molecule and/or of the group is a parameter, if that results in numbers.

nextly QSAR and QSPR is basically same you may say, when we use the technique to predict the bilogical activity of any molecule then its QSA(ctivity)R and if we use the same to predict the physical/chemical property of a molecule then it is QSP(roperty)R.

I would like to advise you to go through the journal papers to make your conception clear; you may go through Medicinal Chemistry by GL Patrick too, this OUP book is cheap but very usefull. you may check "Internet Electronic ournal of Molecular Design" this is a free but usefull journal or you may find other journals in the following sites.

1. www.openj-gate.com
2. www.doaj.org

Wish you happy learning.

Soumik Choudhury
Lecturer
Deptt. of Pharmaceutical Chemistry
Institute of Pharmacy, Jalpaiguri
West Bengal - 735 101

SUPRIYA VAVILAPALLI's picture

definitely sir, tq so much i

definitely sir,
tq so much i will definitely go through those ........

SUPRIYA VAVILAPALLI

THE COGNITIVE MOLECULES

Sirisha Pingali's picture

Definitely..supriya.. Structu

5

Definitely..supriya..
Structure plays an important role in assessing activity of a compound..I m aware of this SAR but QSAR is very new topic..Can you mention the adv of QSPR??

Sirisha Pingali
www.pharmainfo.net/sirisha

SUPRIYA VAVILAPALLI's picture

by using the biological

by using the biological activity of newly designed compound can be predicted.then the medicinal chemists synthesize only those compounds which give promising prediction of biological activity.for furthur details refer foye r wilson and gisvold.

SUPRIYA VAVILAPALLI

THE COGNITIVE MOLECULES