CDD Vault Update (March 2023[#2]): Enhanced Run Index Page, New Property Models and Tautomer Registration Workflow
March 27, 2023
Enhanced Run Index Page
When clicking through on the name of a Protocol, the resulting Run Data tab can now be customized to display the exact Run Fields you wish to see for each protocol.
New Property Models
In December 2022, chemical property calculations were updated as part of the deployment of the new CDD Chemistry technology. This release provides updated LogD, LogP, and pKa models that were generated using larger training sets. It is expected that this update will improve the values calculated for LogD, LogP and pKa.
If you have experimental values that you are willing to share, our Dev Team can incorporate these into our model without exposing any specific structures. This will improve property prediction for similar molecules and will ultimately make the model more robust.
Helpful hint: Since LogS and the CNS MPO Score properties utilize these LogP, LogD and pKa properties, these will also change.
Enhanced Chemical Registration Workflow
When registering small molecules, CDD Vault will no longer prevent the registration of new molecules if they are potential tautomers. This new registration workflow will still detect whether potential tautomers exist in your Vault and now, CDD Vault will present you with an option to either register a new Molecule or a new Batch of an existing Molecule.