Author Topic: proteins/macromolecules for docking  (Read 46 times)

Naphyrone

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proteins/macromolecules for docking
« on: January 24, 2011, 07:43:28 AM »
So i ran into a problem when i first installed autodock and ADT, I didn't have any macromolecule files to dock  ::)
After a bit of digging i came across this site and it is awesome :D (aside from the fact i have yet to get autodock/autogrid fully functioning)

http://www.gpcr.org/7tm/proteinfamily/;jsessionid=6e49ef0ed922cbc383202e663a8b

Does anyone here by chance know of any opensource or freeware that just spits out binding sites for ligands and approx affinities? ;D
On a side note, I was reading about magnolias because there are a lot around where i live and was wondering if they would be a source of any interesting chems: after coming across magnolol and honokiol im curious as to the effects of their possible(?) derived amphetamine compounds.

Tsathoggua

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Re: proteins/macromolecules for docking
« Reply #1 on: January 24, 2011, 04:57:06 PM »
Way too big to fit into the 5HT2a binding site, if thats what your thinking.
Nomen mihi Legio est, quia multi sumus

I'm hyperbolic, hypergolic, viral, chiral. So motherfucking twisted my laevo is on the right side.

lugh

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Re: proteins/macromolecules for docking
« Reply #2 on: January 25, 2011, 04:15:58 AM »
One or more of these might help:

h**p://sourceforge.net/projects/ligandalign/

h**p://sourceforge.net/projects/docker10/

h**p://sourceforge.net/projects/dockomatic/

h**p://sourceforge.net/projects/lrrr/

 8)
Chemistry is our Covalent Bond