CDD Vault Update: Small Changes to Start the New Year

Small Changes to Start the New Year

CDD has been focused on a number of long-term projects over the last few months, but we’ve managed to find some extra time to provide the following updates:

  • Customers with unparseable data files can now use the CDD Message board to exchange these files with CDD staff.
  • When new molecules are created via a data import, the molecule owner is the user who clicks the Process File button, not the user who uploaded the file. This subtle distinction is important for complex collaborations where one user uploads the file and potentially maps some fields, and another user performs the import.
  • You can now manually enter control data for dose-response protocols. For low throughput assays, you can now capture individual control values for comparison and tracking.
  • Improved heat map coloring: Empty wells (no data) are shown in grey. Unspecified control wells (no sample or positive/negative control assigned) will be colored according to the z-score value.
  • The parsing logic for the Salt field was updated to handle “no solvate” and “Water” as acceptable hydrate notation.
  • The ChemAxon Marvin structure editor was updated to replace the “Copy As SMILES” button with “Copy As…” to give users direct access to the full list of formats. We recommend choosing CXSMILES when possible, because this format is guaranteed to preserve all features of the structure as stored in CDD.
  • Session timeout can now be configured to suit your Vault’s security needs. The current default is 2 hours, but Vault Administrators can use the Vault Settings page to set the timeout as low as 15 minutes.
  • Improved MIC calculations for compounds that show incomplete activity: Regardless of whether there is a dose-response curve fit, CDD will now use your positive and negative controls to identify incomplete activity and report these MIC values as “> max concentration”.
  • Improved dose-response calculations for highly active compounds: Similarly, regardless of whether there is a dose-response curve fit, the MIC or IC50 will be “< the lowest concentration” as long as the average response at each concentration is above the percentage of intercept.