Hit Discovery: From Target to Tractable Chemical Matter
Identify high-quality, chemically tractable hits against your target, combining computational screening, fragment-based design, and synthetic feasibility assessment to deliver validated starting points primed for a successful Hit-to-Lead campaign.
01 — SERVICE DESCRIPTION
Hit Discovery: Precision at the Outset
Hit Discovery is where a validated target becomes actionable chemistry, and there is rarely a single right way to get there. Within the Oxeltis consortium we open two complementary routes to hits and choose the one, or the combination, that best fits the client's target.
- The first route is computational.
Through Molecular Forecaster we run structure-based virtual screening and docking across billions of accessible compounds, using either an experimental X-ray structure of the target protein provided by the client or, where none exists, a predicted AlphaFold model. This lets us interrogate vast chemical space in silico and surface a focused set of candidate binders before a single compound is made.
- The second route is experimental.
Through Partex.AI Labs we run high-throughput screening against a curated 150,000-compound library, which can be extended with the client's proprietary internal libraries to broaden coverage and capture chemotypes unique to the program.
Whichever route generates the starting points, Oxeltis medicinal chemists apply the same discipline to what follows: we don't just return a list of virtual actives or raw screening reads, we deliver confirmed, synthetically tractable hits with a clear-eyed assessment of their developability from day one. One way we do this is through what we call SAR by catalogue: for each hit, we identify closely related analogs that are commercially available and screen them directly, confirming the robustness of the hit series and surfacing promising chemotype analogs before committing to synthesis. We prioritize chemical matter that is not only active but buildable, steering clear of dead-end scaffolds and assay artifacts that stall programs downstream.
With 15+ years of medicinal chemistry expertise, each approach is matched to the target's tractability and the structural information available. Throughout the campaign, a dedicated project manager coordinates computational design, synthesis, and biological confirmation in a seamless workflow, ensuring every reported hit is validated, characterized, and ready to feed directly into the client's Hit-to-Lead phase.
Key deliverables
02 — PROCESS / HOW IT WORKS
01
Target Assessment & Strategy
We evaluate the client's target, structural availability, known ligands, assay readiness, and druggability flags, then define the most appropriate discovery strategy, whether virtual screening, fragment-based, HTS or a hybrid approach.
02
Screening & Design
Depending on the strategy, we deploy structure-based virtual screening and docking of billions of compounds (via Molecular Forecaster, using a client X-ray or AlphaFold structure), high-throughput screening of a 150,000-compound library extendable with client internal libraries (via Partex.AI Labs), or both in parallel.
In silico ADMET filtering and pharmacophore modeling prioritize a focused, synthetically accessible set of candidate hits before bench work begins.
03
Synthesis & Confirmation
Prioritized candidates are synthesized or sourced, then confirmed through biological assay. SFC purification and full analytical characterization ensure every tested compound reflects its intended structure.
04
Hit Validation & Triage
Confirmed actives are validated for dose-response, assessed for tractability and developability flags, and triaged into a prioritized series ready to enter Hit-to-Lead.
03 — WHY OXELTIS
Why choose Oxeltis for Hit Discovery
- Tractability judgment, not just virtual actives
Our medicinal chemists assess every computational hit for genuine synthetic accessibility and developability before it reaches the shortlist, sparing the client's program the cost of chasing scaffolds that cannot be built or optimized.
- Computation grounded in synthetic reality
CADD via Molecular Forecaster is deployed alongside hands-on chemistry expertise, so virtual screening prioritizes compounds that are both active and makeable, not just high-scoring poses with no viable route.
- Confirmation built in, not outsourced downstream
Biological validation via Partex.AI Labs is integrated within the consortium under a single project leader, so reported hits are confirmed actives with dose-response data, not unvalidated virtual predictions handed off for the client to verify.
- Clean chemical matter, fully characterized
Every confirmed hit is delivered with full analytical characterization, NMR, LC-MS, HRMS, HPLC purity, and where achievable a structural binding rationale, giving the client validated starting points they can trust and build on.
Ready to turn your target into tractable chemical matter?
Tell us about your target and discovery objectives, we'll come back to you within 48 hours with a tailored proposal.
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