FAIRMol
Docking Workspace

Move from docked poses to a shortlist you can actually act on.

Browse targets, inspect poses, prioritize ligands with transparent multi-objective criteria, and send selected compounds straight into projection and clustering workflows.

Active database Docking_panel_21

What this instance is ready for

Target coverage
Pose library
Priority ranking
Chemo analytics

Built for docking-first review: target-by-target triage, pose inspection, shortlist curation, and export into downstream analysis.

19
Experiments
Targets and docking campaigns available for review.
52902
Docked Poses
Ranked poses ready for inspection and filtering.
19
Protein Structures
Receptors available for docking and native-contact comparison.
3586
Compounds
Library members connected to this active docking database.
Step 1

Import or browse

Start from uploaded docking bundles or jump straight into experiments already stored in the active DB.

Open experiments
Step 2

Inspect poses

Review scores, native-contact similarity, pose geometry and interaction summaries target by target.

Browse results
Step 3

Prioritize ligands

Use Pareto-aware ranking, toxicity and eco-tox filters, synthesizeability and visual shortlist workflows.

Priority shortlist
Step 4

Analyze subsets

Send selected compounds to projection, clustering and descriptor workflows without rebuilding the set.

Open analysis

Fast routes

Open the most common docking views without navigating through menus.

Selection workflow

Build target-specific subsets, export them, and reuse the same sets in clustering and projection views.

Library context

Cross-check shortlisted docked ligands against the broader compound library and descriptor space.

Recent experiments

Latest docking targets available in the active workspace.

All experiments
T21
T21 · 3046 poses · 277 compounds · DockingImport:T21
★ Native reference
T20
T20 · 2891 poses · 402 compounds · DockingImport:T20
★ Native reference
T19
T19 · 2232 poses · 165 compounds · DockingImport:T19
★ Native reference
T18
T18 · 2646 poses · 382 compounds · DockingImport:T18
★ Native reference
T17
T17 · 3489 poses · 4 compounds · DockingImport:T17
★ Native reference