QSAR

Question 1

QSAR=

Answer 1

quantitative structure-activity relationships

Question 2

physicochemical properties of QSAR=

Answer 2

hydrophobicity, electronics, size

Question 3

synthesize ____ analogues for SAR, synthesize _______ analogues for QSAR

Answer 3

15-20/ 4-5

Question 4

For SAR you _______. For QSAR _______

Answer 4

compare IC50 values/ computer analyzes data

Question 5

After SAR you synthesize _____. For QSAR you synthesize ____

Answer 5

new series based on results/ targeted analogues

Question 6

main purpose of QSAR is

Answer 6

to save time due to reduced analogues synthesized and tested

Question 7

QSAR method of Quantification is

Answer 7

linear regression analysis

Question 8

y=mx+b:

Answer 8

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

Question 9

biological activity =

Answer 9

log (1/c) where c= compound concentration

Question 10

QSAR = ____

Answer 10

predictive - need constant value to predict

Question 11

substituent hydrophobicity constant (pi)

Answer 11

contribition of a given functional group to hydrophobicity relative to hydrogen

Question 12

increased pi =

Answer 12

increased hydrophobicity and decreased water solubility

Question 13

decreased pi =

Answer 13

decreased hydrophobicity and increased water solubility

Question 14

electronics:

Answer 14

ionization and polarity

Question 15

electronics affect

Answer 15

absorption and binding

Question 16

hammet substituent constant (sigma)

Answer 16

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

Question 17

hammet substituent constant is measured _______ based on ________

Answer 17

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

Question 18

positive sigma =

Answer 18

electron withdrawing

Question 19

negative sigma =

Answer 19

electron donating

Question 20

sigma accounts for

Answer 20

inductive and resonance effects

Question 21

sigma sub 1

Answer 21

measures inductive effects (electronic effects -aliphatic)

Question 22

sigma sub1 is determined _____ by ____

Answer 22

experimentally/ measuring the rate of hydrolysis for aliphatic esters

Question 23

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

Answer 23

donating/ decrease

Question 24

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

Answer 24

withdrawing/ increase

Question 25

the hansch equation:

Answer 25

attempt to correlate biological activity to all physiochemical properties

Question 26

3D QSAR considers __________ of a drug as ____

Answer 26

spatial orientation properties/ a whole

Question 27

3D QSAR doesn't take into account ____

Answer 27

conformation changes or bond rotation

Question 28

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

Answer 28

not assumed to be increased by 2

Question 29

Comparative Molecular Field Analysis (CoMFA) builds ____

Answer 29

builds graphical and statistical model correlating biological activity to changes in steric or electronic properties of molecule.

Question 30

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

Answer 30

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

Question 31

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

Answer 31

pharmacophore/ potential analogues

Question 32

CoMFA can be used in

Answer 32

SBDD or de novo design

Question 33

values for 3D QSAR are calculated by

Answer 33

computer program - extensive experimental SAR not required

Question 34

QSAR targets

Answer 34

specific analogues

Question 35

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

Answer 35

no

Question 36

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

Answer 36

difficult

Question 37

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

Answer 37

the same orientation

Question 38

4D QSAR takes into account

Answer 38

conformational flexibility and freedom of rotation

Question 39

_________ are used to predict the best conformation of small molecules in 4D QSAR

Answer 39

molecular dynamics simulations