QSAR Flashcards
(21 cards)
What is QSAR
identifying and quantifying how chemical structure affects biological activity using mathematical models
define the letters in QSAR
QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS
2 purposes of QSAR
to predict drug potency and receptor binding
to link structure to function using measurable properties
What value is used to measure hydrophobicity
Log P
What is substituent hydrophobicity constant pie
measure how hydrophobic a substituent is vs hydrogen
if pie is more than zero that means
more hydrophobic
If pie is less than zero that means
less hydrophobic
What does the hammett constant measure
electron-withdrawing /donating ability of aromatic substituents
if Hammett is more than zero that means
electron withdrawing
if Hammett is less than zero that means
electron-donating
what does Hammett influence
binding affinity via electron interactions
What does molar refractivity reflect
size and polarity
5 steps of QSAR workflow
data collection
descriptor calculation
model development
validation
interpretation
What does Hansch analysis use
physiochemical constants
A pro of Hansch
Quantitative good for predictions
A con of Hansch
ignore metabolism /conformational effects
What does Free-wilson analysis measure
how presence or absence of substituents affects activity
A pro of Free-wilson
Fast no need for property data
Con of Free-wilson
Can’t predict for new substituents
What does the craig plot do
help visualise how substituents affect activity using graphical methods
What does the Topliss decision tree do
A flowchart of optimising substituents to decide next modification based on activity of last compound
