ZINC12:Release notes

Release notes for ZINC version 12.

• Alpha release: July 2011
• Beta release: August 2011
• Production release: Fall 2011.

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.

• see the video tour on the new user interface

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.

• see the video on user authentication

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 many molecules in it, and each cart may be private, public, or selectively shared with named users.

It is possible to merge carts, split carts, move molecules between carts, and so on. But perhaps the most interesting feature of the new cart system is the ability to create a purchasing report, and contact vendors to begin the process of purchasing compounds.

A second interesting feature combines cart persistence with being public. It is thus possible to create carts which are publicly viewable, even by those without a login on docking.org. This allows you to create lists of annotated actives, or other sets of compounds that may be of interest to colleagues.

• see the video for the use of shopping carts.

Search for actives

We have loaded ChEMBL data into ZINC. Combined with the purchasability information, this makes it easy to shop for compounds.

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.

New vendors

A dozen new vendors have been added since ZINC11, the last release.