Query molecule
Batch queries
Screen several query molecules independently against the catalog in one run. When this has content, it's used instead of the single query above — each row gets its own real scan and its own hits, viewable one at a time or combined in the Results tab.
Choose a catalog
Indexed libraries available to search. Which methods you can pick in Pipeline depends on what this catalog actually has indexed — see Catalog Manager to build a missing one.
Descriptor filters
Applied server-side, within every stage, against precomputed catalog descriptors.
Structure & pharmacophore constraints
Click a feature (in the list, or on the structure) to select it — the same click also works in 3D. Double-click to deselect. Drag a box/lasso across the structure to select several features at once. Structural and pharmacophore features combine — set both, independently.
Detected features (click to select)
Advanced: edit raw SMARTS directly
Click a feature to select it (2D, 3D, or the list); double-click to deselect. Drag a box/lasso on the structure to select several at once.
Build your screening pipeline
Drag to reorder. Each stage keeps its top % of what the previous stage passed through.
Review before you run
Everything below is exactly what gets sent when you click Run — nothing here is a preview of unrelated defaults.
Catalog Manager
Indexed compound libraries available to every workflow run.
Indexed catalogs
LigHiTT indexes whatever library files (or ChEMBL query) you point it at — nothing is downloaded automatically.
| Catalog | Compounds | Available indexes | Updated | Status | Data | |
|---|---|---|---|---|---|---|
| Loading… | ||||||
Score distribution
Returned hits, by score bin — click a section of the curve to filter
Score vs. molecular weight
Dashed line marks Ro5's MW 500 guide — hover for structure, drag to select
Property space
Hover for structure, drag to select
Hits vs. catalog background
Hits (accent) over a random background sample of the source catalog (subdued) — reveals whether hits occupy unusual chemical space.
Chemical diversity
Bemis-Murcko scaffold grouping of the current hit set.
Multi-objective (Pareto)
Filled points are Pareto-efficient for the two chosen axes (higher = better on both) — a prioritization aid, not a claim of biological superiority.
Run a workflow to see the funnel here.
Compounds after each screening stage
Run a multi-stage Sequential (or Hybrid prefilter) workflow to see intermediate stage outputs here.
Datasets
Curated hit sets saved from screening runs.
Saved datasets
Curated hit sets saved from the Results tab — full result sets, chart/card selections, cluster selections, or imports. Persisted locally, independent of catalogs or job history.
| Dataset | Source | Compounds | Workflow | Saved | ||
|---|---|---|---|---|---|---|
| No datasets saved yet — use "Save as dataset" in the Results tab. | ||||||
Configure your pipeline and click Run Workflow to start screening.