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Use Case

Find hits before you synthesize a single compound.

Traditional hit identification requires screening hundreds of compounds in the lab with limited throughput. DrugSynq computationally ranks 10,000 candidates in 48 hours, delivering a prioritized list of 10–20 molecules worth making.

Discuss Your Target See Validation Data
10,000 Virtual library 500 Post-docking 50 FEP ranked 10 Synthesis ready Synthesis Queue

How It Works

From target structure to ranked molecules in 48 hours.

1

Target Preparation

Upload crystal structure (PDB) or provide accession number. DrugSynq handles protein preparation: protonation state assignment, missing loop modeling, water molecule placement at key positions.

2

Library Upload & Docking Pre-filter

Submit molecule library as SMILES or SDF (up to 10,000 compounds per job). High-throughput rigid docking runs in 4–8 hours, reducing to 500 poses for FEP input. Binding site defined interactively.

3

FEP Binding Affinity Ranking

Top 500 docking poses enter FEP calculations. Relative ΔΔG values are computed across the candidate set using OPLS4 force field. 36–48 hours total compute time on GPU cluster.

4

ADMET Scoring & Final Rank

All 500 FEP candidates receive 12-property ADMET scores simultaneously. Multi-parameter optimization surfaces the top 10–20 synthesis candidates. Export synthesis queue and presentation-ready report.

Impact

Before and after DrugSynq.

Without DrugSynq
6–12 month wet-lab HTS campaign to screen 50,000 compounds
$400K–1M in assay costs before first structure-activity data
Hit rates of 0.01–0.1% — mostly noise, high false-positive burden
No ADMET information at hit stage — late-stage attrition surprises
With DrugSynq
48-hour computational screen of 10,000 candidates
Synthesis starts with a ranked 10-molecule list with ADMET data
Every molecule scored for binding affinity AND 12 ADMET endpoints
SAR table available before first compound is made

Have a target? Let's build the hit list.

Share your target PDB and molecule library. We'll run a pilot campaign and show you the ranked output before you commit to a subscription.

Start Pilot Campaign See Pricing