Re: [DIYbio] Molecular Modelling for COVID

If you want to look at potential binding, there are numerous protein docking software choices, my favorite is SwissDock. It has a nice, fairly simple web interface. You need to provide the protein structure file and the small-molecule ligand (inhibitor) structure file. There are some databases for lots of small molecules and there are ways to make your own. For the protein structure, you can download the *.pdb file from the Protein Data Bank, for example, one high-resolution model of ACE2 is 1R42. SwissDock will give you various possibilities of where the small molecule could bind. You can view the poses with software like PyMol (PyMol paid/trial version or get it for free by compiling the source code).

--Bryan Jones

On Wed, Apr 1, 2020 at 3:14 PM Sean Rowshandel <rowsha...@mymail.vcu.edu> wrote:

Appreciate it. Fyi it was deemed too dangerous back before seatbelts were required.

Get TypeApp for Android

On Apr 1, 2020, at 4:09 PM, "Andreas "Mega" Stuermer" <andreas....@gmail.com> wrote:

I still don't get what you are saying, but maybe that's ok. 

Just for your peace of mind, I wouldn't even know where to buy that drug and I'm not even interested to do that in a DIYbio setting if it's a regulated substance. 

Take care. 

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