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Results Table

Navigating to an Experiment shows the results table from all Virtual Screens it contains. The Table UI is divided into three sections: a data table, MolStar viewer, and a progressive flow chart of affinity predictions and RDKit descriptors. Image

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Table Features

Results are downsampled to a couple thousand at most for user convienience.

Sorting by a column will display to top results, with additional filters then applied to show the highest fidelity hits
Download will provide an output data file of all molecules in the downsample, or remaining after filters are applied.

Selecting molecules will only download the data for those molecules.

Please contact support for any additional download requests

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Boltz Scoring Metrics

Binding Confidence

Primary scoring function for hit discovery. Continuous score between 0 and 1, with 1 being highest confidence of binding.This is similar to the affinity probability output of Boltz-2.

Optimization Score

Scoring function for lead optimization settings where relative ranking within a series matters. Continuous score between 0 and 1, with 1 being the strongest binder.This is similar to the affinity value output of Boltz-2.

Structure Confidence

Measure of confidence on the correctness of the structure prediction, combines pLDDT and ipTM score.Continuous score between 0 and 1, with 1 being highest confidence.

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Viewer Features

Note that, for large targets, the model focuses the prediction in the pocket selected in the Target creation stage. If you are looking for the molecules to bind to a different pocket, add a new target. If you are looking to analyze the specific conformational changes on the full target from a ligand binding, use the Sandbox.

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Progressive Flow Chart

This 2D plot visualizes relative scores across various Boltz affinity metrics or RDKit descriptors within the screen.
Progressive flow chart filtering
Click and drag over a vertical column to apply filter ranges to the dataset. Highlighted lines show molecule trajectories through these filters. The table updates to show only molecules within the filtered ranges.
Hover over a line to display the molecular structure and ID in the tooltip.

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Triage UI

The Triage UI allows collaborative or independent assessment of virtual screen output with a focused, structure-centric view for each molecule design. Image

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Triage Actions

Upvote

Mark molecules you favor based on available data

Downvote

Mark molecules you disfavor

Flag

Flexible marking for problematic predictions, chemical motifs, or molecules warranting discussion

Star

Mark as ‘active’ to add to the Catalog

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Keyboard Shortcuts

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Tags

Tags allow free-form labelling shared across the Design Project. Multiple tags can be added to a molecule. When creating a new tag, a longer description can be provided while keeping the tag name short for a clean interface. Select Tags from the left-hand menu to review all tags later.

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Catalog

The Catalog captures all ‘active’ molecules within a Design Project, forming a database across all Experiments and Virtual Screens.
Design project catalog
Active molecules in the Catalog are designs of particular interest to the Design Project team.
The Catalog shares the same features as the Table UI. Unchecking the ⭐ sets a molecule back to inactive and removes it from the Catalog.
  1. Collaboratively (or independently) upvote, downvote, or flag molecules in the Table or Triage UI from a Virtual Screen
  2. After all users have made triage recommendations, mark selected molecules as ‘active’ to add them to the Catalog
  3. Use the Catalog as a shortlist for design review meetings or further analysis