ZINC12:Release notes

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Release notes for ZINC version 12.

Find, Prioritize, Acquire

The goal of ZINC is to simplify the process of finding small molecules for biological projects, prioritizing them for purchase, and acquiring them. To accomplish these goals, we have added many new features to the graphical user interface, while continuing to work on keeping the database updated and curated with biologically relevant forms of molecules.

New interface

The web interface to ZINC has been completely re-written in PHP. The new look and feel supports authentication, more flexibility in report formats, a shopping cart metaphor, and many other new features. Please see our You Tube Channel for illustrations of these features.

User authentication

You may now request a docking.org user id and authenticate to use ZINC. (register) This enables new features, most notably, the ability to have persistent shopping carts. ZINC may still be used anonymously, but its project management features are only available when logged in.

Shopping cart metaphor

Each user begins with a single default cart into which molecules may be put simply by clicking on them. Each user may add additional carts, giving each one a name and a short description to identify its purpose. Each cart may have up to 1000 molecules in it, and each cart may be private or public.

It is possible to move molecules between carts, but cart manipulation tools are still fairly limited. Look for improvements here in ZINC 13. The most interesting features of carts are:

  • cart sharing. Carts maybe shared with everyone, even people without a login.
  • purchasability reports
  • molecule prioritization during hit picking parties.

Search for actives

We have loaded ChEMBL data into ZINC. Combined with the purchasability information, this makes it easy to shop for compounds. Use the Search->by Target menu item.

Composable URL

It is possible to compose ZINC searches without the graphical user interface, by simply writing a URL. We have a short guide on how to do this. ZINC command language


New vendors

Dozens of vendors have been added in the past year. We now have more than 200 catalogs.

History

  • Alpha release: July 2011
  • Beta release: December 2011
  • Production release: January 1,2012
  • Paper accepted at JCIM, May 15, 2012