Chemical Forums

Chemistry Forums for Students => Organic Chemistry Forum => Organic Chemistry Forum for Graduate Students and Professionals => Topic started by: tomek on May 25, 2023, 05:44:40 AM

Title: managing a chem-med project
Post by: tomek 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.

Title: Re: managing a chem-med project
Post by: rolnor on May 26, 2023, 02:53:27 AM

Is it a large project, many people? If not pen and paper is fine.

Title: Re: managing a chem-med project
Post by: BobfromNC 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. 

Title: Re: managing a chem-med project
Post by: rolnor on May 26, 2023, 05:41:43 PM

Yes, its expensive, stupid. Someone should make a affordable software

Title: Re: managing a chem-med project
Post by: wildfyr on May 27, 2023, 09:05:13 AM

Who will pay them to make it? :)

Title: Re: managing a chem-med project
Post by: rolnor 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.

Title: Re: managing a chem-med project
Post by: tomek 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?

Title: Re: managing a chem-med project
Post by: clarkstill 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.

Title: Re: managing a chem-med project
Post by: BobfromNC on June 13, 2023, 02:21:45 PM

The software some smaller groups use is ChemCart, it is still likely not cheap, and takes some work to maintain, but it is pretty decent.  Run by Delta Soft Inc, which I think was created by some ex-Merck people.

http://www.deltasoftinc.com/