Use Case
Iterate on structure without waiting for bioassay results.
Lead optimization stalls when your synthesis–test cycle takes 3–4 weeks. DrugSynq predicts binding affinity for your next analog series overnight so your medicinal chemists iterate on chemistry — not on wait time.
The Lead Optimization Workflow
Design 20 analogs. Synthesize the best 3.
Instead of synthesizing your full design hypothesis, DrugSynq scores each analog computationally before committing to synthesis. You start chemistry knowing which modifications are predicted to help — and which will hurt.
Upload Your Design Hypothesis
Submit your current lead structure and proposed analog series as SMILES. Describe the SAR question (e.g., H-bond acceptor at position 4, fluorine scan on ring B). DrugSynq generates the perturbation network.
Overnight ΔΔG Predictions
Relative binding free energy calculations run overnight on GPU cluster. Each analog receives ΔΔG vs. the parent lead with ±σ error estimate. Flagged outliers (large σ) indicate where sampling converges slowly — worth investigating.
Synthesize the Ranked Top 3
Combine binding rank with ADMET scores to select the 3 analogs most worth synthesizing. Reduce synthesis burden while improving the expected hit rate from your next assay batch. Iterate faster, spend less.
ADMET in the Loop
Don't optimize into a metabolic liability.
The most common mistake in lead optimization: improving potency while inadvertently increasing hERG risk or decreasing metabolic stability. Because DrugSynq runs ADMET scoring alongside FEP, every potency gain is immediately evaluated against 12 ADMET endpoints.
If a modification improves ΔΔG but introduces a CYP3A4 liability, it's flagged in the MPO score before synthesis. You see the trade-off on paper, not after 3 weeks of assay work.
Faster lead optimization. Fewer dead ends.
Share your current lead series and we'll show you the DrugSynq analog ranking workflow with your own compounds.