Flashcards in QSAR Deck (39):

1

## QSAR=

### quantitative structure-activity relationships

2

## physicochemical properties of QSAR=

### hydrophobicity, electronics, size

3

## synthesize ____ analogues for SAR, synthesize _______ analogues for QSAR

### 15-20/ 4-5

4

## For SAR you _______. For QSAR _______

### compare IC50 values/ computer analyzes data

5

## After SAR you synthesize _____. For QSAR you synthesize ____

### new series based on results/ targeted analogues

6

## main purpose of QSAR is

### to save time due to reduced analogues synthesized and tested

7

## QSAR method of Quantification is

### linear regression analysis

8

## y=mx+b:

### y = biological activity, m = slope, x = physicochemical property, b= y-intercept

9

## biological activity =

### log (1/c) where c= compound concentration

10

## QSAR = ____

### predictive - need constant value to predict

11

## substituent hydrophobicity constant (pi)

### contribition of a given functional group to hydrophobicity relative to hydrogen

12

## increased pi =

### increased hydrophobicity and decreased water solubility

13

## decreased pi =

### decreased hydrophobicity and increased water solubility

14

## electronics:

### ionization and polarity

15

## electronics affect

### absorption and binding

16

## hammet substituent constant (sigma)

### measure of the electron donating or electron withdrawing ability of a substituent on an aromatic ring

17

## hammet substituent constant is measured _______ based on ________

### expreimentally/ difference in ionization of benzoic acid and substituted benzoic acids

18

## positive sigma =

### electron withdrawing

19

## negative sigma =

### electron donating

20

## sigma accounts for

### inductive and resonance effects

21

## sigma sub 1

### measures inductive effects (electronic effects -aliphatic)

22

## sigma sub1 is determined _____ by ____

### experimentally/ measuring the rate of hydrolysis for aliphatic esters

23

## electron ____ groups _______ the rate of hydrolysis for aliphatic esters, making sigma sub1 negative

### donating/ decrease

24

## electron _______ groups ____ the rate of hydrolysis of aliphatic esters, making sigma sub1 positive

### withdrawing/ increase

25

## the hansch equation:

### attempt to correlate biological activity to all physiochemical properties

26

## 3D QSAR considers __________ of a drug as ____

### spatial orientation properties/ a whole

27

## 3D QSAR doesn't take into account ____

### conformation changes or bond rotation

28

## If we have 4 FGs that add 0.5 each to log P, the overall P is

### not assumed to be increased by 2

29

## Comparative Molecular Field Analysis (CoMFA) builds ____

###
builds graphical

and statistical model correlating biological activity to changes

in steric or electronic properties of molecule.

30

## What are the two assumptions for biological activity for 3D QSAR?

### 1.) overall size and shape (fit into active site). 2) electronics (binding)

31

## CoMFA: ________ is positioned in a grid and ____ are built around it

### pharmacophore/ potential analogues

32

## CoMFA can be used in

### SBDD or de novo design

33

## values for 3D QSAR are calculated by

### computer program - extensive experimental SAR not required

34

## QSAR targets

### specific analogues

35

## Is structural knowledge of binding site required for 3D QSAR?

### no

36

## predicting active conformation of flexible compounds is ____ when using 3D QSAR

### difficult

37

## if a model is based on SAR, you must insure that all compounds bind in ______

### the same orientation

38

## 4D QSAR takes into account

### conformational flexibility and freedom of rotation

39