Lecture 3 & 4 - QSAR Flashcards
What is a pharmacophore
The atoms and functional groups required for a specific pharmacological activity and their relative positions in space.
What are some features of an active drug
- appropriate binding groups
- correct positioning of binding groups
- molecule is the right size
- extra groups fit into the receptor pockets
What can increase selectivity or potency
Conformational restriction
What is a bioisostere
A compound resulting from the exchange of an atom or group with another broadly similar atom
What are partition coefficients most commonly measured in
octanol
What is X in Hansh equation
Substituted molecule
What logP value should CNS drugs have ~?
2
πx =?
logPx - logPh
What is the name for πx
Hydrophobic substituent constant
What is another name for the electronic substituent parameter?
Hammett parameter
Electron withdrawing groups do what to the deprotonated form of the acid?
Stabilise it
A larger Ka value =
A smaller pKa value
What values do electron donating substituents generally have
σ < 0
What is an isostere?
An atom or group of atoms which have the same number of valence electrons and have chemical and physical similarties
Is a lower TI better or a higher TI better
Higher
