January 29, 2025
We are excited to announce a new round of features associated with our Curves Add-on. If you are not yet subscribed to Curves, please contact your CDD Vault account manager or the CDD Vault Support Team to discuss enabling these features in your Vault.
New Curve Fits for Plots:
Vault Administrators can enable the new curve fits ‘Exponential Decay’ and ‘Scatter Plot’ by navigating to the Settings > Vault > Plots subtab. Once the curve fit types are enabled, the equations can be used in a ‘Plot’ protocol readout definition instead of the standard Hill Equation.
Exponential Decay:
CDD Vault will automatically calculate the following parameters from the data imported using the Exponential Decay Equation:
- Area under the curve
- Initial amount (ug/mL)
- Maximum measured (ug/mL)
- Minimum measured (ug/mL)
- N
- Plateau (ug/mL)
- R squared
- Rate constant
- Span
- Tau
Scatter Plot:
Choosing the ‘Scatter Plot’ curve fit option will plot the data points as seen below and the following parameters will automatically be calculated:
- Area under the curve
- Maximum measured (ug/mL)
- Minimum measured (ug/mL)
- N
Hide Outliers in Plot Exports:
Edit the plot settings to hide outliers that have been flagged. Outliers will remain hidden in exported png or PDF images.
Aligned Fragments for Bioisosteric Suggestions:
CDD Vault’s previously released AI features include the option to generate compound suggestions with bioisosteric functional group replacements. The subject molecule is split into fragments based on various attachment points; these fragments are structurally aligned. Hide specific fragment replacement suggestions by deselecting molecules at the top of the window. Only selected molecules will show the list of fragment replacement suggestions.
Register an AI Generated Molecule:
Hover over a suggested molecule to display a register link. Register the molecule to the Vault by clicking the link and filling in the form containing molecule and batch fields. CDD Vault displays an error message if the molecule is already registered.
If you do not have the AI Add-on enabled in your vault, please contact your account manager or the CDD Vault Support Team to discuss enabling these features.
Create Custom Molecule Optimization Scores:
In a Visualization session, users can create custom molecule optimization scores in real time. Start by launching a data set into Visualization with all the desired parameters. A new icon in the Visualization tool bar opens the calculation popup. Select multiple parameters, set interval values, and weights to calculate an arithmetic or geometric total score.
For assistance, questions, or to schedule a demo, please contact support@collaborativedrug.com.