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yesterday I was able to generate isomer's of some compounds , the input I have 2,3-dichlorobutane in a "SMILE format".
my main focus is on pantoprazole currently.
Those who had GERD or acidic reflux in stomach might have taken this drug.
Its a type of Proton-pump inhibitor.
my main focus is on pantoprazole currently.
Those who had GERD or acidic reflux in stomach might have taken this drug.
Its a type of Proton-pump inhibitor.
it binds and forms a covalent bond with something called a proton pump in your stomach and stops the production of H+.
it works like a key and lock thing.
key: pantop and lock : the pump (👉👌)
pretty sure I will fail cause isomers have diff structure and it won't bind same way
it works like a key and lock thing.
key: pantop and lock : the pump (👉👌)
pretty sure I will fail cause isomers have diff structure and it won't bind same way
but I still want to try to see how this whole process works 👍.
Now I will be doing the molecular docking part.
to test if that key will fit the lock, we have some docking software libs, one of them is (AutoDock Vina)
its open source not paid.
Now I will be doing the molecular docking part.
to test if that key will fit the lock, we have some docking software libs, one of them is (AutoDock Vina)
its open source not paid.
found this recepter on PDB:
I don't know if this is what I am looking for.
worst case I will try on all the files that are listed here.
gonna burn this laptop, turn this metal into lava 🥰rcsb.org/structure/1IWF
I don't know if this is what I am looking for.
worst case I will try on all the files that are listed here.
gonna burn this laptop, turn this metal into lava 🥰rcsb.org/structure/1IWF
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