Pharmaceutical R&D

Before medicinal chemistry commits to a synthesis campaign, ToxScreen gives you a high-confidence read on hERG and cytochrome P450 liability. Flag problem chemotypes early and deprioritize compounds that would fail expensive in-vitro panels.

Integrate into your existing hit-to-lead triage: after virtual screening, before ChEMBL lookup, and certainly before your first CRO panel. ToxScreen runs in minutes, keeping your cycle times short and your chemistry budget focused on the most promising scaffolds.

Early triage — Score 50 compounds in under an hour before committing to synthesis
hERG flagging — Identify QT prolongation risk before electrophysiology costs mount
Reduce in-vitro spend — Send only the cleanest compounds to your CRO for patch-clamp and CYP inhibition assays

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Contract Research Organizations (CROs)

Differentiate your toxicology service offerings by adding computational pre-screening as a front-end tier. Clients pay less upfront, you triage their compounds before they reach your wet-lab queue, and everyone wins on throughput and cost.

ToxScreen integrates seamlessly into your LIMS workflow. Send a batch of SMILES, get back a structured JSON report with per-target risk scores, then route only high-risk compounds to confirmatory patch-clamp or CYP inhibition assays. Your lab capacity goes further, your pricing becomes more competitive, and your turnaround times shrink.

Value-add service — Offer a computational tier that makes your standard panel more attractive
Reduce client costs — Triage out clear liabilities before clients commit to in-vitro assays
Competitive differentiation — Stand out in a crowded CRO market with transparent, AI-driven pre-screening

Explore Partnership

Academic Drug Discovery

University labs and academic screening centers can now publish computational toxicology profiles alongside their bioactivity data at a fraction of traditional costs. Screen your natural product library, your fragment collection, or your entire academic compound deck without burning through grant funds.

ToxScreen's transparent methodology is ideal for the peer-review process — every prediction includes a full methodology summary and per-target AUROC from our calibration benchmark (CYP3A4 0.95, CYP2D6 0.94, CYP2C9 0.94 in-distribution; hERG 0.69 on a random split, 0.84 on de-leaked novel chemistry with calibrated pipeline). Report the CYP numbers as in-distribution only: an independent novel-chemistry test found CYP3A4 and CYP2C9 AUROC statistically indistinguishable from chance (0.47, 0.54), with CYP2D6 inconclusive — see the Methodology page before citing these numbers in a submission. Include computational tox in your next J. Med. Chem. submission and strengthen the translational impact of your work.

Screen natural products — Profile alkaloids, terpenoids, and flavonoids from your extract library
Publishable data — Full methodology and calibration included in every report, ready for supplementary materials
Stretch grant funding — Reduce in-vitro spend and allocate budget to higher-value experiments

Start Free — 3 Screenings

Cosmetic & Chemical Safety

With the EU animal testing ban in full effect, computational methods are an increasingly important part of cosmetic ingredient safety assessment. ToxScreen lets you pre-screen raw materials and formulation candidates against key toxicity targets to triage out clear liabilities before committing to alternative assays.

Whether you're evaluating a new emollient, preservative, or active ingredient, get a safety read in minutes. Flag potential hERG or CYP liabilities before formulation trials, reduce regulatory risk, and maintain a clean safety dossier throughout product development.

Pre-formulation screening — Evaluate ingredients before committing to formulation batches
Animal-free triage — Pre-screen ingredients computationally before alternative assays (not a validated regulatory replacement — see methodology)
Reduce regulatory risk — Catch safety signals early and document your computational assessment

Screen Ingredients

Why ToxScreen?

	ToxScreen	Traditional In-Vitro	Legacy Computational Tools
Speed	Minutes per compound	Weeks to months	Hours to days
Cost	$0–$999/month	$5K–$50K per panel	$15K–$100K+ license/year
Transparency	Full methodology published	Well-established protocols	Often black-box / proprietary
Calibration	Isotonic-calibrated; CYP AUROC 0.94–0.95 (in-distribution; ~chance on independent novel-chemistry test)	Gold standard	Often unvalidated
Flags out-of-domain compounds	✓ Abstains when chemistry is too novel	N/A (direct measurement)	Rarely
Deployment	Web-based, zero install	Lab infrastructure required	On-prem license & IT setup
Reports	PDF-ready, shareable HTML	Raw data, analyst time needed	Proprietary format

Not seeing your use case?

We work with computational chemists, toxicologists, and R&D teams across many industries. If your workflow doesn't fit neatly into one of these boxes, we'd love to hear about it.

info@toxscreen.ai

Important disclaimers

Research use only. ToxScreen is a computational pre-screening tool. Predictions are not a substitute for in vitro or in vivo toxicology studies. Decisions affecting human or animal exposure must be supported by experimentally validated assays.

Not a regulatory submission tool. ToxScreen output cannot replace IND-enabling studies, GLP toxicology packages, or any FDA / EMA / PMDA-mandated assay. The reports are intended for early-stage triage prior to wet-lab work.

No medical advice. ToxScreen does not provide diagnosis, treatment recommendations, or clinical guidance. Compounds flagged "low risk" may still be unsafe.

Uncertainty & applicability domain. Computational predictions carry uncertainty. Per-target AUROC from the calibration benchmark quantifies model performance on in-distribution chemistry; performance on out-of-distribution chemistry will differ, which is why ToxScreen abstains when a compound falls outside the model's applicability domain.

Read the full methodology → · Pipeline, calibration data, known limitations, references, privacy, full legal terms.

Use Cases