Off-target safety screening, on your desk.
An NVIDIA DGX Spark prepared for in silico toxicology. Compare the binding site of your target with the human proteome or with focused panels by target class, from kinases and GPCRs to nuclear receptors and ion channels, and let Catalophore Intelligence interpret every cavity. All computation runs on the system itself. Your structures and lead series stay inside your building, with or without an internet connection.
Launch offer: USD 7,500 including the hardware and a six-month full license.
We know how sensitive this information is. The strongest protection for your data is a system that works without any connection to the outside world.
Between optimising a molecule and trusting it.
Roughly 30% of drugs fail clinical trials over safety concerns, and off-target toxicity is among the leading causes. Standard in vitro safety panels typically cover fewer than 60 protein targets, a small fraction of the possible off-target space.
On-target optimisation
Ligands are designed and scored against the intended pocket. Docking and free energy methods focus on one known target.
Off-target binding
Unrelated proteins can evolve pockets of similar shape and chemistry. A molecule may bind targets that share neither sequence nor fold with the intended one, which sequence-based screening cannot detect.
Toxicity panels and DMPK
Panels and exposure models quantify risk for the targets they are given. The Tox Station supplies the candidates that deserve to be on that list.
Three tasks, one system.
Catalophore describes every binding site as a three-dimensional point cloud of physico-chemical properties. Sites are compared by these properties, independent of sequence, fold or protein family.
Off-target search
Match the binding site of your target against the whole human proteome or against panels by target class. The result is a ranked list of potential off-targets with the structural evidence for every match.
In silico toxicology
The search is ligand-agnostic. It needs the binding site, so a program can be assessed before lead nomination and before a compound is fully characterised.
Cavity analysis
Every pocket is annotated with more than 30 property fields. Catalophore Intelligence reads this point cloud and returns functional zones, probable mechanism and a druggability assessment, each with a stated confidence.
An expert read of the binding site, grounded in the numbers.
Catalophore Intelligence first distils thousands of grid points into statistics. The reasoning model then returns a structured assessment that cites this evidence.
- Ab initio. The model receives cavity geometry and properties only, without the name of the protein, so the read is unbiased by prior annotation.
- Structured. Executive summary, geometry, electrostatics, functional zones, druggability and recommendations in separate sections.
- Transparent. Every section states its confidence level and its limitations.
- Portable. The complete analysis exports as a PDF report.
Cavity analysis. Electric field of a binding pocket with the executive summary written by Catalophore Intelligence.
Structures and cavities in one library.
The reference data for the off-target search is stored on the system. Your own structures join the same library and stay searchable.
- Human cavitome. The binding sites of the human proteome as point clouds, ready for matching.
- Your structures. Uploads and their detected cavities are indexed alongside the reference data.
- One browser. List, card and image views with filters and saved presets.
- Open formats. Results export as PDB, CIF and report files for your downstream tools.
Library overview. The counts depend on the libraries installed on a system.
From a structure to a mechanistic safety signal.
One continuous path in the browser. Each stage hands the next exactly what it needs.
Structure
Open a PDB file of your target, with or without the bound ligand, and prepare it.
Cavity
Point-cloud detection describes the binding site by geometry and property fields.
Off-target search
The site is compared with a panel or with the human cavitome stored on the system.
AI reasoning
Catalophore Intelligence explains each match and relates it to known off-target effects.
Report
A ranked list with structural rationale, ready for the safety assessment and the assay plan.
Published and validated with a global pharmaceutical company.
The method was evaluated in a joint study on experimentally confirmed drug-target pairs. It operates without ligand information and without using sequence or overall protein structure.
Parigger, L. et al. Ligand-agnostic off-target site prediction for early toxicity screening by leveraging point cloud-based protein cavity analysis. Briefings in Bioinformatics 27, bbag398 (2026). doi.org/10.1093/bib/bbag398
Structures entering the cavitome are energy-minimised, refined and curated. On the limits of AI stereochemistry: Steinkellner, G. et al. Nature 637, 548 (2025). doi.org/10.1038/d41586-025-00111-5
Designed for air-gapped operation.
Safety questions arise on unpublished structures and confidential lead series. On the Tox Station they are stored, processed and analysed in one place: the device in front of you.
Nothing leaves the system
Cavity detection, off-target search and AI analysis run on the system. The language model behind Catalophore Intelligence is served locally on its GPU.
Signed updates by USB stick
Innophore delivers each update as a single file. The system verifies the cryptographic signature before anything is unpacked, installs the update and writes a report back to the stick.
Remote support under your control
The encrypted support connection is switched off by default. You open it in the dashboard when you want assistance and close it when the session is finished.
From the box to the first off-target list in three steps.
The system arrives installed, configured and tested. There is no software to deploy, no cluster to book and no cloud account to open.
Connect power
All services start by themselves. The workbench is available after about three minutes, the AI features a few minutes later.
Join the system
Connect your laptop to the built-in WiFi access point, plug the system into your office network, or attach a screen, keyboard and mouse.
Open your browser
A welcome page links to the workbench and the system dashboard. One user account gives access to everything.
Built on NVIDIA DGX Spark.
A compact desktop system with the NVIDIA GB10 Grace Blackwell chip, a 20-core Arm CPU and 128 GB of unified memory. It runs from a standard power outlet and needs no server room.
- Dedicated compute. The system belongs to your team. Searches run without a queue and without competing for shared resources.
- Local language model. An OpenAI-compatible interface on the system is available for your own scripts and pipelines.
- System dashboard. Live system metrics, network status, WiFi control, updates and support on one page.
One price, hardware and software.
The price includes the NVIDIA DGX Spark hardware and the complete Tox Station software for the first six months. Afterwards you license the modules your projects need.
Hardware included, with a six-month full license for all Tox Station modules.
Request a quote →Included
- NVIDIA DGX Spark hardware, installed and configured
- Off-target search against the human cavitome
- Panels for all major target classes
- Cavity analysis with Catalophore Intelligence
- Signed software updates by USB stick
- Remote support on request
After six months
Licensing continues per module. The hardware is yours and your data remains on your system.
Bring off-target screening to your site.
Tell us about your targets and your IT requirements. We will configure the system for your programs.
Order a system
Receive a quote with delivery time and the module overview for the period after the first six months.
Request a quote →See it first
Send us a PDB ID or a structure of your target. We will show you the off-target analysis on a live system.
Book a demo →Questions? Write to customer@innophore.com · Built and maintained by Innophore, Graz, Austria.