CDD Vault Update: New Chemical Properties

Our last release focused on chemistry enhancements, and this release continues that theme by extending the list of calculated properties that are available in CDD Vault. The following additional chemical properties are now available for you:

  • LogD as calculated by ChemAxon at pH 7.4
  • LogS as calculated by ChemAxon at pH 7.4
  • Fsp3 (the fraction of sp3 hybridized carbons)
  • CNS MPO Score as defined in Wager et al.

The CNS MPO score is the most complex of these new properties, and it is calculated from the logP, the logD, the hydrogen bond donor count, the topological polar surface area, the molecular weight, and the basic pKa. For details on the calculation of this CNS MPO score, see the CDD Support Knowledge Base article.

In addition to being displayed on the page for each molecule, these four new properties can be queried, sorted, exported on the search page and retrieved via the API.

API Page Size

We’ve increased the maximum number of records that you can retrieve in a single API request to 1000. However, please note that if you need to retrieve lots of records you should be using the async option instead. This avoids page size limits entirely: issuing the request will start an export job on our servers, and once it is done your script can retrieve the complete set of records in one go. Check out the API documentation for more details.