6 Flashcards
(9 cards)
what are isosteres
- molecules or atoms that contain the same number of atoms and valent electrons
what is hydrides displacement law and what 4 atoms does it apply to
the addition of a hydride to an atom gives to the resulting pseudo atom the properties of the atom with the next highest atomic number
- only applies to:
- carbon
- nitrogen
- oxygen
- fluorine
how does the law work, example of up and down
- when going up an atomic number you remove a hydride to make the atomic number the original
- when going down you add a hydride to make it the original atomic number
- with CH2 you can only go up to NH as you can only remove 1 H
what are bio isosteres
- groups or molecules which have chemical and physical similarities producing broadly similar biological effects
- not possible to work out
what is in silico
computer modelling
3 ways to use computer modelling
- real shape of molecule
- design/redesign a molecule to optimize binding
- work out potential binding sites and molecules
what is real shape of molecule
- molecules fold up to the shape that requires the least energy
- so calculate the shape of the molecule that isn’t folded
3 ways to fix if you don’t have structural info
- use results of experiment combined with modelling to help us to decide how to improve molecule
- use structural date of similar targets as a guide
- get a supercomputer to predict the structure of our target based on knowledge of protein sequence
prerequisite of using supercomputer to predict structure
still need lab data for official checking of compound