MPO scoring in the Deep Learning Similarity and Bioisosteric suggestion dialogs:
Multi-parameter optimization (MPO) turns several molecular properties into a single 0–100 score, so you can rank results by how well each structure fits your target profile. By default, scores use a weighted geometric mean but can be switched to an arithmetic mean.
Quickly start with the built-in Lead-like and Rule of 5 profiles, or click “Edit profiles…” to define your own parameters. Custom profiles are saved to your account and available in every tool that shows MPO scores, so you only need to set them up once. Activate several profiles at once and compare structures against different goals side by side.
Scores are designed to be trustworthy at a glance. Color coding (60+, 30–59, below 30) speeds up triage and partial scores are flagged with the number of criteria used, for example (3/5). Hovering a score shows exactly how each criterion contributed. Each profile also adds a histogram showing where your reference structure sits, a sortable column, and a two-decimal score in the download for precise ranking.
Open Bioisostere suggestions and DL Similarity from Visualization:
Generating new ideas got even easier with the feature to launch CDD Vault’s AI tools directly from the Visualization app. Navigate to a molecule summary card to find links to the Bioisosteric suggestions and Deep Learning Similarity searching.
Traditional MIC plot type:
Antimicrobial researchers rejoice! Enable a dedicated MIC (minimum inhibitory concentration) plot and calculation with the Curves add-on module. Rather than plotting data and manually choosing MIC values from generated plots, this curve fit standardizes and automates MIC value generation. This common, transparent MIC method makes results from different partners directly comparable to aid in collaborative projects. Link plots and calculations directly to raw data values for full transparency.
Bulk Inventory Actions:
Avoid using spreadsheets and free up import data queues with our bulk Inventory actions features. Use the new bulk update feature to make debits, credits, depletions, restores, and to update locations and location fields. First, run a search to find a list of samples, then select samples to perform an action. Click the ‘Bulk Update’ button to add an event or make a change to all the selected samples from the table. Note: importing a file is required for creating new samples.
Assign roles to components in the stoichiometry table:
Easily identify the role of components in a chemical reaction by adding role labels. Current role labels include reactant, reagent, catalyst, and solvent. To add a role, click into the stoichiometry table to go into edit mode. Click the “Optional” link next to the role field, and select the role to assign to the component. “Solvent” can only be added as a role by adding a component with the “Add Solvent” button in the table.
Set custom colors for curves in a Visualization session:
Customizing curves just got easier. In a Visualization session, you now have the option to toggle between run level or condition level curve coloring. Set a custom color for each run/condition to apply across the entire session. Custom curve coloring persists in the report table when saving a session, eliminating the need to reconfigure each time.
To provide feedback on features, or if you have questions and want to schedule a demo, please contact support@collaborativedrug.com.