Hit-to-Lead: Engineering Value Through Precision
Transform initial screening hits into optimized lead candidates, with the structural insight, synthetic agility, and SAR expertise to identify the core pharmacophores that maximise the potency, selectivity, and developability of a chemical series.
01 — SERVICE DESCRIPTION
Cutting-Edge Synthesis for Unmatched Efficiency
The Hit-to-Lead phase is where initial screening hits are transformed into optimized candidates with the potential to advance into full-scale development. At Oxeltis, we don't just generate analogs, we strategically engineer value into the client's chemical series, combining rapid SAR expansion with precise synthetic control to identify the core pharmacophores that maximise potency, selectivity, and developability.
- SAR expansion starts before synthesis.
Through what we call SAR by catalogue, we identify closely related analogs of each hit that are commercially available and screen them directly, confirming the robustness of the series and mapping early structure-activity trends at low cost before committing bench effort. Confirmed trends then guide targeted synthesis of the analogs that catalogue chemistry cannot supply.
With 15+ years of medicinal chemistry expertise, our team deploys advanced technologies, flow chemistry, photochemistry, mechanochemistry, and SPPS, selecting the right methodology for each scaffold and supported by a high-performance SFC platform for rapid, high-purity purification up to 25 grams per day.
Throughout the campaign, a dedicated project manager coordinates synthesis, CADD-guided design, biological feedback, and early developability triage in a seamless DMTA loop, maximising the information value of every compound made and keeping the client's timeline on track.
Key deliverables
02 — PROCESS / HOW IT WORKS
How our Hit-to-Lead service works
01
Hit Assessment & Strategy
We evaluate the client's hit series, structure, SAR data, physicochemical flags, and define the design hypothesis and synthetic priorities for the campaign. SAR by catalogue confirms series robustness before investment in synthesis.
02
CADD-Guided Design
Computational tools via Molecular Forecaster (structure-based and ligand-based design, docking, pharmacophore modeling, GenAI-driven ideation, and in silico ADMET) prioritize the analog set before bench work begins, focusing synthesis on the highest-value modifications.
03
Synthesis & Purification
At the hit-to-lead stage, Oxeltis gives the client access to complex chemical space and stereochemically pure compounds from the very first analogues. Enabling synthesis broadens SAR exploration, while SFC purification delivers isolated isomers rapidly, ensuring that every biological result is generated on the right molecule.
04
Biological Feedback & Iteration
Bioactivity data (via Partex.AI Labs), ADME assesment, together with early mutagenicity flags (via GenEvolutioN), are integrated into the next design cycle, closing the DMTA loop and driving rapid convergence on an optimized lead.
03 — WHY OXELTIS
Why choose Oxeltis for Hit-to-Lead
- Strategic analog design, not just synthesis execution
Our medicinal chemists contribute to SAR hypothesis generation, propose structural modifications informed by the latest literature, and adapt the analog set in real time based on biological feedback, acting as a scientific partner, not a compound supplier. SAR by catalogue lets us test those hypotheses on commercially available analogs before synthesis, focusing bench effort where it counts.
- Advanced synthetic technologies for challenging scaffolds
Flow chemistry, photochemistry, mechanochemistry, and SPPS are deployed where standard batch protocols reach their limits, giving access to structural space that other providers cannot reliably deliver, including strained rings, complex heterocycles, and modified peptide scaffolds.
- Integrated DMTA loop, no coordination overhead
Synthesis, CADD (Molecular Forecaster), biological screening (Partex.AI Labs), and early mutagenicity triage (GenEvolutioN) are managed within a single consortium under one project leader. Biology data informs the next synthesis batch within days, not weeks, maximising the pace and efficiency of each design cycle.
- Rapid, high-purity delivery at any scale
Our SFC purification platform scales efficiently up to 25 g/day, even for complex chiral compounds. Every compound is delivered with full analytical characterization, NMR, LC-MS, HRMS, HPLC purity, ensuring biological data reflects the true properties of the intended structure.
Ready to transform your hits into high-potential leads?
Tell us about your hit series and program objectives — we'll come back to you within 48 hours with a tailored proposal.
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