Use Case
Grow fragment hits computationally before committing to synthesis.
Fragment-based drug discovery suffers from a bottleneck: too many fragment hits, too few resources to grow them all. DrugSynq ranks fragment elaborations by predicted binding efficiency so you synthesize the best vectors first.
The Workflow
From fragment hit to lead candidate — computationally first.
Upload Fragment Hits + Binding Site
Upload fragment crystal structures (PDB or CIF) or provide fragment SMILES + docked poses from your biophysical screen. Define the binding site geometry and solvent-exposed vectors.
Generate Elaboration Library
DrugSynq generates 500–1,000 fragment elaborations per hit using structure-aware growing, ring-system merging, or linker-based fragment linking. Library enumeration preserves synthetic accessibility (SA score filter).
FEP Rank by Binding Efficiency
Relative FEP calculations rank elaborations by predicted ΔΔG vs. the parent fragment. Ligand efficiency (LE) and lipophilic efficiency (LipE) are computed for each candidate — favoring potent, lean compounds.
Select Growing Vectors for Synthesis
Top-ranked elaborations with favorable LE + clean ADMET profile are the synthesis priority list. Export SMILES, binding poses, and efficiency metrics for your chemistry team's review.
Three Elaboration Modes
Growing, linking, and merging — all ranked.
Fragment Growing
Extend solvent-exposed vectors from a single fragment hit using building-block chemistry. Growing vectors identified from crystal structure electron density and binding pocket shape. 200–400 elaborations per hit vector.
Fragment Linking
Connect two fragment hits that bind adjacent sub-pockets using computationally designed linkers. Linker length and rigidity are varied across the library. FEP predicts which linker geometries maintain both fragment poses.
Fragment Merging
Overlay two pharmacophore-overlapping fragments and generate merged scaffold variants that incorporate key interactions from both parent fragments. DrugSynq scores merged candidates against both sub-pocket anchors.
Prioritize your fragment elaboration with physics.
Share your fragment hits and crystal structures. We'll run a growing campaign and show you the ranked elaboration library.