CDD Vault Update: Bigger and Better Chemistry

We’ve upgraded our chemistry software and replaced the structure editor. The new ChemAxon Marvin Javascript-based structure editor loads faster and won’t break every time there is a Java security update. Snazzy!

New structure editor

Marvin for JavaScript, the new structure editor, is used throughout the CDD Vault. It loads quickly, is independent of Java, and will run on any modern browser. It has all the features needed for standard chemical registration and searching, but if an advanced feature is missing you can always click “Launch the full-blown editor” to access the Java-based editor (see below).

Most of the controls and functions will be familiar to you from the old editor, but we’d like to emphasize the new “import” tool that will be used to copy/paste structures into the editor. Learn more in our Marvin for JavaScript tutorial.


Other chemistry enhancements

We have made several enhancements to our structure handling to improve duplicate detection, which means that some existing molecules will be merged. CDD support will be in touch with you if you’re affected by the changes. Substructure searches now use improved algorithms which yield better results in less time.

Vector graphics in Excel exports

To complement the improved chemistry engine, we also added the ability to export better quality graphics. Excel exports now come with vector-based graphics for structure images and dose-response plots. The graphics can be copied and pasted to applications such as PowerPoint and Word, then scaled to any size with perfect image quality.


Other notable changes

We now use engineering notation (like scientific notation except the exponent is always a multiple of 3) when formatting large and small readouts with significant figures.

Plate wells are displayed when viewing aggregated data (averages, IC50s) on the Explore data tab.