We’re happy to announce the release of the latest version of CDD’s software, now available live at www.collaborativedrug.com. The big update in this release is the ability to archive information on scientific references (references as in the references section of a publication). There are two goals for this functionality: 1) to allow researchers to share lists of relevant articles with each other, and 2) to provide a convenient way to link back to the original article when curating data from literature. We have addressed the first goal with this release, and are now working on the second goal, which we plan to release soon.
With this release we’ve made it convenient to search PubMed for articles, and to then import the relevant ones into your private CDD database. You can also upload PDFs to share with colleagues in your private group (and only within your private group, which is permitted fair use of these often copyrighted materials).
A few other important fixes were also included in this release:
- (+), (-) and (+-) or (+,-) or (+/-) or (+ -) are now permitted in molecule names: This was a slightly embarrassing issue of overzealous molecule name canonicalization that caused problems for some users. You can rest easy now knowing that the name (+)-epinephrine is considered different from (-)-epinephrine by the CDD database.
- Both ChemAxon Extended SMILES and standard SMILES are now provided in Excel/SD exports. When exporting to Excel/SD file and remapping and slurping structures into CDD, always remember to use the ChemAxon Extended SMILES instead of standard SMILES. Standard SMILES is also provided if needed for other applications. Extended SMILES supports some annotations that standard SMILES does not, but MOL files do. For example, R-group labels in Markush structures, or relative versus absolute stereoconfiguration.
- We now check whether batch dates are valid dates when slurping. These will show up as errors in the QC report, instead of silently causing problems after you accept the report. So, for example, “NA” as a batch date is explicitly no longer accepted.
We hope you find the new functionality useful, and as always we welcome your feedback at [email protected].