Blogs

Dock file format

¿What can be done if you what to use the output files of Dock3.5 in Dock6.7? I am having trouble with the file type. Dock 6.7 just accepts .mol2 files but the output files of Dock3.5 are given in .pdb ¿What can I do to transform .pdb to .mol2 files?

Molecular excipients

Dear All

We have created a new tool for research in the area of molecular excipients.

We have just published a paper about it.
https://www.ncbi.nlm.nih.gov/pubmed/27557422

The website is online and ready to use:
http://excipients.ucsf.bkslab.org

This work is sponsored by the US Food and Drug Administration (FDA).

We're happy to talk to you if you have any questions about this new facility.

We hope you find it useful.

-- John

The job #98234 is lost

I had tried several times to run this docking and after several days the job is lost.

I would really appreciate if you can tell me how can I run or re-run this job
thank you

Did you ever wonder how many molecules were added to ZINC today?

Dear ZINC Fans

We all know ZINC keeps growing. It now contains 218 M purchasable molecules.

And if you ask me, I'll tell you that we add tens of thousands of molecules to ZINC every day, certainly averaged over a year.

Did you ever wonder how many molecules were added today? Now you can easily find out. For instance, suppose you are interested just in "in stock" molecules, whether available directly from vendors or via procurement agents, such as MolPort or eMolecules. For May 31st, the answer is:

Looking to hire a computing specialist to help us take ZINC15 to the next level

Please pass along to appropriate individuals. Thank you

http://sfbay.craigslist.org/sfc/sof/5570494587.html

ZINC15 will become zinc.docking.org on June 1, 2016

Dear ZINC Fans

We will promote zinc15.docking.org to zinc.docking.org on or around June 1, 2016.

You will still be able to to access the old version as zinc12.docking.org

If you have scripts that use ZINC12, please start changing now to ZINC15.
If you have any trouble doing this, please write me. I would be happy to help, if I can.

We will be making more announcements leading up to the ACS in San Diego. Watch this space.

Thank you for your patience as we transition to ZINC15.

John

ZINC15 is back up! thanks for your patience

We are back! We promise to do our utmost to avoid that kind of outage in future!

-- John

ZINC15 undergoing maintenance

Dear ZINC Fans

ZINC15 is offline this morning as we undo some maintenance we did last night. We hope to be back up again very soon, but right now, we're not sure how long it is going to take.

Thanks for your patience!

John
ZINC Database Team

How to Prepare Samples of Cellular Metabolism

Summary

Cell metabolisms is usually defined as a collection of intracellular and membrane small molecule metabolites. Metabolite, which reflects the approximate concentration of an organ, tissue or cell phenotype, is involved in a variety of changes in intracellular processes. Cell metabolisms, a new field, can solve basic biology problems and allow to monitor intracellular metabolic phenomena. This post is going to introduce the tips for preparing samples of cellular metabolism.

The following method is used to detect LC/MS & GC/MS with cell metabolisms approach.

Preparation

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