QSAR Flashcards
(39 cards)
QSAR=
quantitative structure-activity relationships
physicochemical properties of QSAR=
hydrophobicity, electronics, size
synthesize ____ analogues for SAR, synthesize _______ analogues for QSAR
15-20/ 4-5
For SAR you _______. For QSAR _______
compare IC50 values/ computer analyzes data
After SAR you synthesize _____. For QSAR you synthesize ____
new series based on results/ targeted analogues
main purpose of QSAR is
to save time due to reduced analogues synthesized and tested
QSAR method of Quantification is
linear regression analysis
y=mx+b:
y = biological activity, m = slope, x = physicochemical property, b= y-intercept
biological activity =
log (1/c) where c= compound concentration
QSAR = ____
predictive - need constant value to predict
substituent hydrophobicity constant (pi)
contribition of a given functional group to hydrophobicity relative to hydrogen
increased pi =
increased hydrophobicity and decreased water solubility
decreased pi =
decreased hydrophobicity and increased water solubility
electronics:
ionization and polarity
electronics affect
absorption and binding
hammet substituent constant (sigma)
measure of the electron donating or electron withdrawing ability of a substituent on an aromatic ring
hammet substituent constant is measured _______ based on ________
expreimentally/ difference in ionization of benzoic acid and substituted benzoic acids
positive sigma =
electron withdrawing
negative sigma =
electron donating
sigma accounts for
inductive and resonance effects
sigma sub 1
measures inductive effects (electronic effects -aliphatic)
sigma sub1 is determined _____ by ____
experimentally/ measuring the rate of hydrolysis for aliphatic esters
electron ____ groups _______ the rate of hydrolysis for aliphatic esters, making sigma sub1 negative
donating/ decrease
electron _______ groups ____ the rate of hydrolysis of aliphatic esters, making sigma sub1 positive
withdrawing/ increase