QSAR Flashcards

(39 cards)

1
Q

QSAR=

A

quantitative structure-activity relationships

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2
Q

physicochemical properties of QSAR=

A

hydrophobicity, electronics, size

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3
Q

synthesize ____ analogues for SAR, synthesize _______ analogues for QSAR

A

15-20/ 4-5

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4
Q

For SAR you _______. For QSAR _______

A

compare IC50 values/ computer analyzes data

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5
Q

After SAR you synthesize _____. For QSAR you synthesize ____

A

new series based on results/ targeted analogues

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6
Q

main purpose of QSAR is

A

to save time due to reduced analogues synthesized and tested

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7
Q

QSAR method of Quantification is

A

linear regression analysis

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8
Q

y=mx+b:

A

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

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9
Q

biological activity =

A

log (1/c) where c= compound concentration

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10
Q

QSAR = ____

A

predictive - need constant value to predict

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11
Q

substituent hydrophobicity constant (pi)

A

contribition of a given functional group to hydrophobicity relative to hydrogen

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12
Q

increased pi =

A

increased hydrophobicity and decreased water solubility

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13
Q

decreased pi =

A

decreased hydrophobicity and increased water solubility

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14
Q

electronics:

A

ionization and polarity

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15
Q

electronics affect

A

absorption and binding

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16
Q

hammet substituent constant (sigma)

A

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

17
Q

hammet substituent constant is measured _______ based on ________

A

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

18
Q

positive sigma =

A

electron withdrawing

19
Q

negative sigma =

A

electron donating

20
Q

sigma accounts for

A

inductive and resonance effects

21
Q

sigma sub 1

A

measures inductive effects (electronic effects -aliphatic)

22
Q

sigma sub1 is determined _____ by ____

A

experimentally/ measuring the rate of hydrolysis for aliphatic esters

23
Q

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

A

donating/ decrease

24
Q

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

A

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