Using the spreadsheet program recorded

13 Jun Using the spreadsheet program recorded

Question
11, 2009
31, 2011

ent #5: Quantitative Structure Activity Relationship (QSAR)
ent #8: Quantitative Structure Activity Relationship (QSAR)
h student needs to turn in their own work in their own words,
ether! To ensure properRebeccaownBroyer in their must words, even if
student needsProfessorinownership of ideas, you own list the
to turn
their M. work
classmate(s) that you worked ideas, you appropriate field. name(s) of
ensure properProfessor Matthew R. in the must list the full
ownership of with Pratt
Department of Chemistry
you worked with in the appropriate field.
u will explore the concepts of drug structure and its effect on
Last updated October 26th, under
sing the spreadsheet program provided 2014 the laboratory
will explore the concepts of drug structure and its effect on biological
se, you will graph data to determine drug structure activity
Laboratory Assignment #7: QSAR
readsheet program provided under the laboratory please
need extra help with using the spreadsheet functions, links for each
hChapter determine drugthat each student needs text for moreown work in their own words, even if you
data to 18 Remember structure Chemistry to turn in their need
of your Medicinal activity relationships. If you
work together! To ensure your TA.
e
R. spreadsheet functions, please ask proper ownership of ideas you must list the full name(s) of your
classmate(s) that you worked with in the appropriate field.

In this laboratory, you will explore the concepts of drug structure and its effect on biological
se #1.
#1.
activity. Using the spreadsheet program recorded
under the
of cholesterol in the blood serum of 12 women wereprovided together laboratory links for each exercise,
cholesterol in the blood serum of 12 women drug structure activity relationships. If you need extra help
you will graph data to determine were recorded
ges:
with using the spreadsheet functions, please ask your TA. Remember that the order of
operations in the spreadsheet matters for the calculation.

1

2

3

4

5

6

7

41

43

66
71
47
67
45
51
58
The 53
concentrations of 49
cholesterol in the blood serum62 12 women were recorded together with
of

Exercise #1 (8 Points)

8

9

10

11

12

their ages:

151

180

216

175

238

Case

165

202

1

246

2

158

3

208

4

216

5

188

6

7

8

9

10

11

12

art of this problem, you will calculate the linear66 53 that 47 49 67 45 51 58 62
equation 71
Age (years)
41
43
a and prepare a graph showing the data plotted.
his problem, you will calculate the linear equation that best fits the
Cholesterol (mg/
151 180 216 175 238 165 202 246 158 208 216 188
100 mL)
graph showing the data plotted.
quares regression is what is mostly used to fit a straight line

lso known as “regression”, “linear regression” or “trend line.”
Use these data to determine if there line to data; it
gression is what is mostly used to the slope (see below) by is also
gets its name because it estimates fit a straight is a correlation between age and amounts of cholesterol. To
accomplish “trend line.” The the linear equation
”, “linear regression” orthis, you will calculatemethod gets its that best fits the data and prepare a graph
e sum of the squares (least squares) between the data and name
showing the data plotted.
he slope (see below) by minimizing the sum of the squares (least
Linear least squares regression is what is most commonly used to fit a straight line to data; it is
data and the model.
also know as “regression”, “linear fact a simple
he straight line that fits best a model is inregression”, or “trend line.” This method gets its name

because it estimates the slope by minimizing the sum of the squares (least squares) between the
data and a model straight line.
line that fits best a model is in fact a simple process.
he equation y Calculating the straight line that fits a model best is in fact a simple process. All you need to do is
= a + bx,
on y = a + bx, fit the data to the equation:
y = a + bx
First, you will calculate the slope of the line, which is the term “b”, by using the following
equation:
n

[(

)(

ate the slope
# xi " x yi " y
ulate the slope b = i=1 n
!
!
!
2
#$ x i " x ‘
&
)
%
(
!

x average and y =
!

i=1

(

)]

)

n

"y
i=1

n

i

is the y average.

s, the x average is the sum of all the x data (in this
d by the number of data points (12) and similarly, the
of all ! data (cholesterol) divided by the number of
y

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