June 02, 2023, 08:39:08 AM
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Topic: managing a chem-med project  (Read 333 times)

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Offline tomek

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managing a chem-med project
« on: May 25, 2023, 05:44:40 AM »
I am looking for tools to manage a medicinal chemistry project in academia. What I found online is mainly a very costly software presumably used by biotechs and bigpharma. I would like to be able to manage DMTA cycle (Design Make Test Analyze) so I can keep track of what molecules are under consideration for synthesis, which ones are in synthesis, which ones are being tested, who is doing what, etc. I tried using Excel for that but it is just so cumbersome or I can't get it organized properly. If anyone knows any solutions for an academic group please let me know.

Offline rolnor

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Re: managing a chem-med project
« Reply #1 on: May 26, 2023, 02:53:27 AM »
Is it a large project, many people? If not pen and paper is fine.

Offline BobfromNC

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Re: managing a chem-med project
« Reply #2 on: May 26, 2023, 10:34:40 AM »
I have managed rather large medchem projects in Excel, it is quicker and easier than many large, expensive programs.   You can even paste Chemdraw or other structures into cells.   I would create taps for each molecule group and then create a template molecule with a few R groups, R1, R2, R3 in each cell and then the mol formula, MW, etc, then have space for purity, amount, etc.   Then put your screening/biology data next.   That will allow you to see trends by R groups, as well as other data.   Most good software for doing that (like what is used at Merck or Pfizer) costs $1000/s per user, and takes multiple people just to support.   Excel is quick, easy, and cheap, and can do much of the same. 

Offline rolnor

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Re: managing a chem-med project
« Reply #3 on: May 26, 2023, 05:41:43 PM »
Yes, its expensive, stupid. Someone should make a affordable software

Offline wildfyr

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Re: managing a chem-med project
« Reply #4 on: May 27, 2023, 09:05:13 AM »
Who will pay them to make it? :)

Offline rolnor

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Re: managing a chem-med project
« Reply #5 on: May 28, 2023, 09:36:36 AM »
If you make an affordable software on your sparetime you can then sell it and make money.

Offline tomek

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Re: managing a chem-med project
« Reply #6 on: May 30, 2023, 05:36:16 AM »
Thanks for replying. I got pricing information from Torx and Schrodinger, but they are asking over $35000 for their software which is beyond most academic groups can afford. There is also DesignHub by ChemAxon but I don't expect it to be much cheaper. I will probably stick to Excel for now. There's a ChemOffice plugin for Excel but it is buggy as hell so I don't want to enable it. Besides, have anyone tried using ChemFinder from ChemOffice suite?

Offline clarkstill

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Re: managing a chem-med project
« Reply #7 on: May 30, 2023, 11:18:59 AM »
We use Chemfinder for our lab inventory. Its mostly fine for that purpose, and being able to search by substructure is extremely useful. It's not the most user-friendly piece of software in the world but it does the job for us.

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